Program PWSCF v.5.1.1 starts on 27Aug2015 at 2:59: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./PtC.save/ file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 9 3 568 126 22 Max 26 10 4 574 138 25 Sum 1201 451 151 27389 6375 1139 bravais-lattice index = 14 lattice parameter (alat) = 6.3471 a.u. unit-cell volume = 180.8079 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.347131 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Pt read from file: /home/autes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pt 10.00 195.08400 Pt( 1.00) C 4.00 12.01070 C( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 441 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022676 k( 2) = ( 0.0074627 -0.0043086 0.0060933), wk = 0.0022676 k( 3) = ( 0.0149254 -0.0086172 0.0121865), wk = 0.0022676 k( 4) = ( 0.0223881 -0.0129258 0.0182798), wk = 0.0022676 k( 5) = ( 0.0298507 -0.0172343 0.0243730), wk = 0.0022676 k( 6) = ( 0.0373134 -0.0215429 0.0304663), wk = 0.0022676 k( 7) = ( 0.0447761 -0.0258515 0.0365595), wk = 0.0022676 k( 8) = ( 0.0522388 -0.0301601 0.0426528), wk = 0.0022676 k( 9) = ( 0.0597015 -0.0344687 0.0487461), wk = 0.0022676 k( 10) = ( 0.0671642 -0.0387773 0.0548393), wk = 0.0022676 k( 11) = ( 0.0746269 -0.0430858 0.0609326), wk = 0.0022676 k( 12) = ( 0.0820895 -0.0473944 0.0670258), wk = 0.0022676 k( 13) = ( 0.0895522 -0.0517030 0.0731191), wk = 0.0022676 k( 14) = ( 0.0970149 -0.0560116 0.0792124), wk = 0.0022676 k( 15) = ( 0.1044776 -0.0603202 0.0853056), wk = 0.0022676 k( 16) = ( 0.1119403 -0.0646288 0.0913989), wk = 0.0022676 k( 17) = ( 0.1194030 -0.0689373 0.0974921), wk = 0.0022676 k( 18) = ( 0.1268657 -0.0732459 0.1035854), wk = 0.0022676 k( 19) = ( 0.1343284 -0.0775545 0.1096786), wk = 0.0022676 k( 20) = ( 0.1417910 -0.0818631 0.1157719), wk = 0.0022676 k( 21) = ( 0.1492537 -0.0861717 0.1218652), wk = 0.0022676 k( 22) = ( 0.1567164 -0.0904803 0.1279584), wk = 0.0022676 k( 23) = ( 0.1641791 -0.0947888 0.1340517), wk = 0.0022676 k( 24) = ( 0.1716418 -0.0990974 0.1401449), wk = 0.0022676 k( 25) = ( 0.1791045 -0.1034060 0.1462382), wk = 0.0022676 k( 26) = ( 0.1865672 -0.1077146 0.1523314), wk = 0.0022676 k( 27) = ( 0.1940299 -0.1120232 0.1584247), wk = 0.0022676 k( 28) = ( 0.2014925 -0.1163318 0.1645180), wk = 0.0022676 k( 29) = ( 0.2089552 -0.1206404 0.1706112), wk = 0.0022676 k( 30) = ( 0.2164179 -0.1249489 0.1767045), wk = 0.0022676 k( 31) = ( 0.2238806 -0.1292575 0.1827977), wk = 0.0022676 k( 32) = ( 0.2313433 -0.1335661 0.1888910), wk = 0.0022676 k( 33) = ( 0.2388060 -0.1378747 0.1949843), wk = 0.0022676 k( 34) = ( 0.2462687 -0.1421833 0.2010775), wk = 0.0022676 k( 35) = ( 0.2537313 -0.1464919 0.2071708), wk = 0.0022676 k( 36) = ( 0.2611940 -0.1508004 0.2132640), wk = 0.0022676 k( 37) = ( 0.2686567 -0.1551090 0.2193573), wk = 0.0022676 k( 38) = ( 0.2761194 -0.1594176 0.2254505), wk = 0.0022676 k( 39) = ( 0.2835821 -0.1637262 0.2315438), wk = 0.0022676 k( 40) = ( 0.2910448 -0.1680348 0.2376371), wk = 0.0022676 k( 41) = ( 0.2985075 -0.1723434 0.2437303), wk = 0.0022676 k( 42) = ( 0.3059701 -0.1766519 0.2498236), wk = 0.0022676 k( 43) = ( 0.3134328 -0.1809605 0.2559168), wk = 0.0022676 k( 44) = ( 0.3208955 -0.1852691 0.2620101), wk = 0.0022676 k( 45) = ( 0.3283582 -0.1895777 0.2681034), wk = 0.0022676 k( 46) = ( 0.3358209 -0.1938863 0.2741966), wk = 0.0022676 k( 47) = ( 0.3432836 -0.1981949 0.2802899), wk = 0.0022676 k( 48) = ( 0.3507463 -0.2025035 0.2863831), wk = 0.0022676 k( 49) = ( 0.3582090 -0.2068120 0.2924764), wk = 0.0022676 k( 50) = ( 0.3656716 -0.2111206 0.2985696), wk = 0.0022676 k( 51) = ( 0.3731343 -0.2154292 0.3046629), wk = 0.0022676 k( 52) = ( 0.3805970 -0.2197378 0.3107562), wk = 0.0022676 k( 53) = ( 0.3880597 -0.2240464 0.3168494), wk = 0.0022676 k( 54) = ( 0.3955224 -0.2283550 0.3229427), wk = 0.0022676 k( 55) = ( 0.4029851 -0.2326635 0.3290359), wk = 0.0022676 k( 56) = ( 0.4104478 -0.2369721 0.3351292), wk = 0.0022676 k( 57) = ( 0.4179104 -0.2412807 0.3412225), wk = 0.0022676 k( 58) = ( 0.4253731 -0.2455893 0.3473157), wk = 0.0022676 k( 59) = ( 0.4328358 -0.2498979 0.3534090), wk = 0.0022676 k( 60) = ( 0.4402985 -0.2542065 0.3595022), wk = 0.0022676 k( 61) = ( 0.4477612 -0.2585150 0.3655955), wk = 0.0022676 k( 62) = ( 0.4552239 -0.2628236 0.3716887), wk = 0.0022676 k( 63) = ( 0.4626866 -0.2671322 0.3777820), wk = 0.0022676 k( 64) = ( 0.4701493 -0.2714408 0.3838753), wk = 0.0022676 k( 65) = ( 0.4776119 -0.2757494 0.3899685), wk = 0.0022676 k( 66) = ( 0.4850746 -0.2800580 0.3960618), wk = 0.0022676 k( 67) = ( 0.4925373 -0.2843665 0.4021550), wk = 0.0022676 k( 68) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0022676 k( 69) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0022676 k( 70) = ( 0.5000000 -0.2801847 0.4142519), wk = 0.0022676 k( 71) = ( 0.5000000 -0.2716942 0.4202556), wk = 0.0022676 k( 72) = ( 0.5000000 -0.2632038 0.4262592), wk = 0.0022676 k( 73) = ( 0.5000000 -0.2547134 0.4322629), wk = 0.0022676 k( 74) = ( 0.5000000 -0.2462229 0.4382666), wk = 0.0022676 k( 75) = ( 0.5000000 -0.2377325 0.4442702), wk = 0.0022676 k( 76) = ( 0.5000000 -0.2292420 0.4502739), wk = 0.0022676 k( 77) = ( 0.5000000 -0.2207516 0.4562775), wk = 0.0022676 k( 78) = ( 0.5000000 -0.2122611 0.4622812), wk = 0.0022676 k( 79) = ( 0.5000000 -0.2037707 0.4682848), wk = 0.0022676 k( 80) = ( 0.5000000 -0.1952802 0.4742885), wk = 0.0022676 k( 81) = ( 0.5000000 -0.1867898 0.4802921), wk = 0.0022676 k( 82) = ( 0.5000000 -0.1782993 0.4862958), wk = 0.0022676 k( 83) = ( 0.5000000 -0.1698089 0.4922994), wk = 0.0022676 k( 84) = ( 0.5000000 -0.1613185 0.4983031), wk = 0.0022676 k( 85) = ( 0.5000000 -0.1528280 0.5043067), wk = 0.0022676 k( 86) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0022676 k( 87) = ( 0.5000000 -0.1358471 0.5163140), wk = 0.0022676 k( 88) = ( 0.5000000 -0.1273567 0.5223177), wk = 0.0022676 k( 89) = ( 0.5000000 -0.1188662 0.5283213), wk = 0.0022676 k( 90) = ( 0.5000000 -0.1103758 0.5343250), wk = 0.0022676 k( 91) = ( 0.5000000 -0.1018853 0.5403286), wk = 0.0022676 k( 92) = ( 0.5000000 -0.0933949 0.5463323), wk = 0.0022676 k( 93) = ( 0.5000000 -0.0849044 0.5523359), wk = 0.0022676 k( 94) = ( 0.5000000 -0.0764140 0.5583396), wk = 0.0022676 k( 95) = ( 0.5000000 -0.0679236 0.5643432), wk = 0.0022676 k( 96) = ( 0.5000000 -0.0594331 0.5703469), wk = 0.0022676 k( 97) = ( 0.5000000 -0.0509427 0.5763505), wk = 0.0022676 k( 98) = ( 0.5000000 -0.0424522 0.5823542), wk = 0.0022676 k( 99) = ( 0.5000000 -0.0339618 0.5883578), wk = 0.0022676 k( 100) = ( 0.5000000 -0.0254713 0.5943615), wk = 0.0022676 k( 101) = ( 0.5000000 -0.0169809 0.6003651), wk = 0.0022676 k( 102) = ( 0.5000000 -0.0084904 0.6063688), wk = 0.0022676 k( 103) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0022676 k( 104) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0022676 k( 105) = ( 0.4947917 0.0090211 0.6123724), wk = 0.0022676 k( 106) = ( 0.4895833 0.0180422 0.6123724), wk = 0.0022676 k( 107) = ( 0.4843750 0.0270633 0.6123724), wk = 0.0022676 k( 108) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0022676 k( 109) = ( 0.4739583 0.0451055 0.6123724), wk = 0.0022676 k( 110) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0022676 k( 111) = ( 0.4635417 0.0631477 0.6123724), wk = 0.0022676 k( 112) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0022676 k( 113) = ( 0.4531250 0.0811899 0.6123724), wk = 0.0022676 k( 114) = ( 0.4479167 0.0902110 0.6123724), wk = 0.0022676 k( 115) = ( 0.4427083 0.0992321 0.6123724), wk = 0.0022676 k( 116) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0022676 k( 117) = ( 0.4322917 0.1172743 0.6123724), wk = 0.0022676 k( 118) = ( 0.4270833 0.1262954 0.6123724), wk = 0.0022676 k( 119) = ( 0.4218750 0.1353165 0.6123724), wk = 0.0022676 k( 120) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0022676 k( 121) = ( 0.4114583 0.1533587 0.6123724), wk = 0.0022676 k( 122) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0022676 k( 123) = ( 0.4010417 0.1714009 0.6123724), wk = 0.0022676 k( 124) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0022676 k( 125) = ( 0.3906250 0.1894431 0.6123724), wk = 0.0022676 k( 126) = ( 0.3854167 0.1984641 0.6123724), wk = 0.0022676 k( 127) = ( 0.3802083 0.2074853 0.6123724), wk = 0.0022676 k( 128) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0022676 k( 129) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0022676 k( 130) = ( 0.3697183 0.2134570 0.6037475), wk = 0.0022676 k( 131) = ( 0.3644366 0.2104076 0.5951225), wk = 0.0022676 k( 132) = ( 0.3591549 0.2073582 0.5864975), wk = 0.0022676 k( 133) = ( 0.3538732 0.2043088 0.5778726), wk = 0.0022676 k( 134) = ( 0.3485915 0.2012594 0.5692476), wk = 0.0022676 k( 135) = ( 0.3433099 0.1982100 0.5606227), wk = 0.0022676 k( 136) = ( 0.3380282 0.1951607 0.5519977), wk = 0.0022676 k( 137) = ( 0.3327465 0.1921113 0.5433727), wk = 0.0022676 k( 138) = ( 0.3274648 0.1890619 0.5347478), wk = 0.0022676 k( 139) = ( 0.3221831 0.1860125 0.5261228), wk = 0.0022676 k( 140) = ( 0.3169014 0.1829631 0.5174978), wk = 0.0022676 k( 141) = ( 0.3116197 0.1799137 0.5088729), wk = 0.0022676 k( 142) = ( 0.3063380 0.1768643 0.5002479), wk = 0.0022676 k( 143) = ( 0.3010563 0.1738150 0.4916229), wk = 0.0022676 k( 144) = ( 0.2957746 0.1707656 0.4829980), wk = 0.0022676 k( 145) = ( 0.2904930 0.1677162 0.4743730), wk = 0.0022676 k( 146) = ( 0.2852113 0.1646668 0.4657481), wk = 0.0022676 k( 147) = ( 0.2799296 0.1616174 0.4571231), wk = 0.0022676 k( 148) = ( 0.2746479 0.1585680 0.4484981), wk = 0.0022676 k( 149) = ( 0.2693662 0.1555186 0.4398732), wk = 0.0022676 k( 150) = ( 0.2640845 0.1524693 0.4312482), wk = 0.0022676 k( 151) = ( 0.2588028 0.1494199 0.4226232), wk = 0.0022676 k( 152) = ( 0.2535211 0.1463705 0.4139983), wk = 0.0022676 k( 153) = ( 0.2482394 0.1433211 0.4053733), wk = 0.0022676 k( 154) = ( 0.2429578 0.1402717 0.3967483), wk = 0.0022676 k( 155) = ( 0.2376761 0.1372223 0.3881234), wk = 0.0022676 k( 156) = ( 0.2323944 0.1341730 0.3794984), wk = 0.0022676 k( 157) = ( 0.2271127 0.1311236 0.3708734), wk = 0.0022676 k( 158) = ( 0.2218310 0.1280742 0.3622485), wk = 0.0022676 k( 159) = ( 0.2165493 0.1250248 0.3536235), wk = 0.0022676 k( 160) = ( 0.2112676 0.1219754 0.3449986), wk = 0.0022676 k( 161) = ( 0.2059859 0.1189260 0.3363736), wk = 0.0022676 k( 162) = ( 0.2007042 0.1158766 0.3277486), wk = 0.0022676 k( 163) = ( 0.1954225 0.1128273 0.3191237), wk = 0.0022676 k( 164) = ( 0.1901409 0.1097779 0.3104987), wk = 0.0022676 k( 165) = ( 0.1848591 0.1067285 0.3018737), wk = 0.0022676 k( 166) = ( 0.1795775 0.1036791 0.2932488), wk = 0.0022676 k( 167) = ( 0.1742958 0.1006297 0.2846238), wk = 0.0022676 k( 168) = ( 0.1690141 0.0975803 0.2759988), wk = 0.0022676 k( 169) = ( 0.1637324 0.0945309 0.2673739), wk = 0.0022676 k( 170) = ( 0.1584507 0.0914816 0.2587489), wk = 0.0022676 k( 171) = ( 0.1531690 0.0884322 0.2501240), wk = 0.0022676 k( 172) = ( 0.1478873 0.0853828 0.2414990), wk = 0.0022676 k( 173) = ( 0.1426056 0.0823334 0.2328740), wk = 0.0022676 k( 174) = ( 0.1373239 0.0792840 0.2242491), wk = 0.0022676 k( 175) = ( 0.1320422 0.0762346 0.2156241), wk = 0.0022676 k( 176) = ( 0.1267606 0.0731852 0.2069991), wk = 0.0022676 k( 177) = ( 0.1214789 0.0701359 0.1983742), wk = 0.0022676 k( 178) = ( 0.1161972 0.0670865 0.1897492), wk = 0.0022676 k( 179) = ( 0.1109155 0.0640371 0.1811242), wk = 0.0022676 k( 180) = ( 0.1056338 0.0609877 0.1724993), wk = 0.0022676 k( 181) = ( 0.1003521 0.0579383 0.1638743), wk = 0.0022676 k( 182) = ( 0.0950704 0.0548889 0.1552494), wk = 0.0022676 k( 183) = ( 0.0897887 0.0518395 0.1466244), wk = 0.0022676 k( 184) = ( 0.0845070 0.0487902 0.1379994), wk = 0.0022676 k( 185) = ( 0.0792253 0.0457408 0.1293745), wk = 0.0022676 k( 186) = ( 0.0739437 0.0426914 0.1207495), wk = 0.0022676 k( 187) = ( 0.0686620 0.0396420 0.1121245), wk = 0.0022676 k( 188) = ( 0.0633803 0.0365926 0.1034996), wk = 0.0022676 k( 189) = ( 0.0580986 0.0335432 0.0948746), wk = 0.0022676 k( 190) = ( 0.0528169 0.0304939 0.0862496), wk = 0.0022676 k( 191) = ( 0.0475352 0.0274445 0.0776247), wk = 0.0022676 k( 192) = ( 0.0422535 0.0243951 0.0689997), wk = 0.0022676 k( 193) = ( 0.0369718 0.0213457 0.0603747), wk = 0.0022676 k( 194) = ( 0.0316901 0.0182963 0.0517498), wk = 0.0022676 k( 195) = ( 0.0264084 0.0152469 0.0431248), wk = 0.0022676 k( 196) = ( 0.0211268 0.0121975 0.0344999), wk = 0.0022676 k( 197) = ( 0.0158451 0.0091482 0.0258749), wk = 0.0022676 k( 198) = ( 0.0105634 0.0060988 0.0172499), wk = 0.0022676 k( 199) = ( 0.0052817 0.0030494 0.0086250), wk = 0.0022676 k( 200) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022676 k( 201) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022676 k( 202) = ( 0.0086207 0.0049772 0.0035194), wk = 0.0022676 k( 203) = ( 0.0172414 0.0099543 0.0070388), wk = 0.0022676 k( 204) = ( 0.0258621 0.0149315 0.0105581), wk = 0.0022676 k( 205) = ( 0.0344828 0.0199086 0.0140775), wk = 0.0022676 k( 206) = ( 0.0431035 0.0248858 0.0175969), wk = 0.0022676 k( 207) = ( 0.0517241 0.0298629 0.0211163), wk = 0.0022676 k( 208) = ( 0.0603448 0.0348401 0.0246357), wk = 0.0022676 k( 209) = ( 0.0689655 0.0398173 0.0281551), wk = 0.0022676 k( 210) = ( 0.0775862 0.0447944 0.0316744), wk = 0.0022676 k( 211) = ( 0.0862069 0.0497716 0.0351938), wk = 0.0022676 k( 212) = ( 0.0948276 0.0547487 0.0387132), wk = 0.0022676 k( 213) = ( 0.1034483 0.0597259 0.0422326), wk = 0.0022676 k( 214) = ( 0.1120690 0.0647030 0.0457520), wk = 0.0022676 k( 215) = ( 0.1206897 0.0696802 0.0492713), wk = 0.0022676 k( 216) = ( 0.1293103 0.0746574 0.0527907), wk = 0.0022676 k( 217) = ( 0.1379310 0.0796345 0.0563101), wk = 0.0022676 k( 218) = ( 0.1465517 0.0846117 0.0598295), wk = 0.0022676 k( 219) = ( 0.1551724 0.0895888 0.0633489), wk = 0.0022676 k( 220) = ( 0.1637931 0.0945660 0.0668683), wk = 0.0022676 k( 221) = ( 0.1724138 0.0995431 0.0703876), wk = 0.0022676 k( 222) = ( 0.1810345 0.1045203 0.0739070), wk = 0.0022676 k( 223) = ( 0.1896552 0.1094975 0.0774264), wk = 0.0022676 k( 224) = ( 0.1982759 0.1144746 0.0809458), wk = 0.0022676 k( 225) = ( 0.2068966 0.1194518 0.0844652), wk = 0.0022676 k( 226) = ( 0.2155172 0.1244289 0.0879845), wk = 0.0022676 k( 227) = ( 0.2241379 0.1294061 0.0915039), wk = 0.0022676 k( 228) = ( 0.2327586 0.1343833 0.0950233), wk = 0.0022676 k( 229) = ( 0.2413793 0.1393604 0.0985427), wk = 0.0022676 k( 230) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0022676 k( 231) = ( 0.2586207 0.1493147 0.1055815), wk = 0.0022676 k( 232) = ( 0.2672414 0.1542919 0.1091008), wk = 0.0022676 k( 233) = ( 0.2758621 0.1592690 0.1126202), wk = 0.0022676 k( 234) = ( 0.2844828 0.1642462 0.1161396), wk = 0.0022676 k( 235) = ( 0.2931034 0.1692234 0.1196590), wk = 0.0022676 k( 236) = ( 0.3017241 0.1742005 0.1231784), wk = 0.0022676 k( 237) = ( 0.3103448 0.1791777 0.1266977), wk = 0.0022676 k( 238) = ( 0.3189655 0.1841548 0.1302171), wk = 0.0022676 k( 239) = ( 0.3275862 0.1891320 0.1337365), wk = 0.0022676 k( 240) = ( 0.3362069 0.1941091 0.1372559), wk = 0.0022676 k( 241) = ( 0.3448276 0.1990863 0.1407753), wk = 0.0022676 k( 242) = ( 0.3534483 0.2040635 0.1442947), wk = 0.0022676 k( 243) = ( 0.3620690 0.2090406 0.1478140), wk = 0.0022676 k( 244) = ( 0.3706897 0.2140178 0.1513334), wk = 0.0022676 k( 245) = ( 0.3793103 0.2189949 0.1548528), wk = 0.0022676 k( 246) = ( 0.3879310 0.2239721 0.1583722), wk = 0.0022676 k( 247) = ( 0.3965517 0.2289492 0.1618916), wk = 0.0022676 k( 248) = ( 0.4051724 0.2339264 0.1654109), wk = 0.0022676 k( 249) = ( 0.4137931 0.2389036 0.1689303), wk = 0.0022676 k( 250) = ( 0.4224138 0.2438807 0.1724497), wk = 0.0022676 k( 251) = ( 0.4310345 0.2488579 0.1759691), wk = 0.0022676 k( 252) = ( 0.4396552 0.2538350 0.1794885), wk = 0.0022676 k( 253) = ( 0.4482759 0.2588122 0.1830079), wk = 0.0022676 k( 254) = ( 0.4568966 0.2637893 0.1865272), wk = 0.0022676 k( 255) = ( 0.4655172 0.2687665 0.1900466), wk = 0.0022676 k( 256) = ( 0.4741379 0.2737437 0.1935660), wk = 0.0022676 k( 257) = ( 0.4827586 0.2787208 0.1970854), wk = 0.0022676 k( 258) = ( 0.4913793 0.2836980 0.2006048), wk = 0.0022676 k( 259) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0022676 k( 260) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0022676 k( 261) = ( 0.5030488 0.2798741 0.2091028), wk = 0.0022676 k( 262) = ( 0.5060976 0.2710730 0.2140814), wk = 0.0022676 k( 263) = ( 0.5091463 0.2622719 0.2190601), wk = 0.0022676 k( 264) = ( 0.5121951 0.2534709 0.2240387), wk = 0.0022676 k( 265) = ( 0.5152439 0.2446698 0.2290173), wk = 0.0022676 k( 266) = ( 0.5182927 0.2358687 0.2339960), wk = 0.0022676 k( 267) = ( 0.5213415 0.2270676 0.2389746), wk = 0.0022676 k( 268) = ( 0.5243902 0.2182666 0.2439532), wk = 0.0022676 k( 269) = ( 0.5274390 0.2094655 0.2489319), wk = 0.0022676 k( 270) = ( 0.5304878 0.2006644 0.2539105), wk = 0.0022676 k( 271) = ( 0.5335366 0.1918633 0.2588892), wk = 0.0022676 k( 272) = ( 0.5365854 0.1830623 0.2638678), wk = 0.0022676 k( 273) = ( 0.5396342 0.1742612 0.2688464), wk = 0.0022676 k( 274) = ( 0.5426829 0.1654601 0.2738251), wk = 0.0022676 k( 275) = ( 0.5457317 0.1566591 0.2788037), wk = 0.0022676 k( 276) = ( 0.5487805 0.1478580 0.2837824), wk = 0.0022676 k( 277) = ( 0.5518293 0.1390569 0.2887610), wk = 0.0022676 k( 278) = ( 0.5548781 0.1302558 0.2937396), wk = 0.0022676 k( 279) = ( 0.5579268 0.1214548 0.2987183), wk = 0.0022676 k( 280) = ( 0.5609756 0.1126537 0.3036969), wk = 0.0022676 k( 281) = ( 0.5640244 0.1038526 0.3086755), wk = 0.0022676 k( 282) = ( 0.5670732 0.0950516 0.3136542), wk = 0.0022676 k( 283) = ( 0.5701219 0.0862505 0.3186328), wk = 0.0022676 k( 284) = ( 0.5731707 0.0774494 0.3236114), wk = 0.0022676 k( 285) = ( 0.5762195 0.0686484 0.3285901), wk = 0.0022676 k( 286) = ( 0.5792683 0.0598473 0.3335687), wk = 0.0022676 k( 287) = ( 0.5823171 0.0510462 0.3385474), wk = 0.0022676 k( 288) = ( 0.5853658 0.0422451 0.3435260), wk = 0.0022676 k( 289) = ( 0.5884146 0.0334441 0.3485046), wk = 0.0022676 k( 290) = ( 0.5914634 0.0246430 0.3534833), wk = 0.0022676 k( 291) = ( 0.5945122 0.0158419 0.3584619), wk = 0.0022676 k( 292) = ( 0.5975610 0.0070409 0.3634406), wk = 0.0022676 k( 293) = ( 0.6006098 -0.0017602 0.3684192), wk = 0.0022676 k( 294) = ( 0.6036585 -0.0105613 0.3733978), wk = 0.0022676 k( 295) = ( 0.6067073 -0.0193624 0.3783765), wk = 0.0022676 k( 296) = ( 0.6097561 -0.0281634 0.3833551), wk = 0.0022676 k( 297) = ( 0.6128049 -0.0369645 0.3883337), wk = 0.0022676 k( 298) = ( 0.6158537 -0.0457656 0.3933124), wk = 0.0022676 k( 299) = ( 0.6189024 -0.0545666 0.3982910), wk = 0.0022676 k( 300) = ( 0.6219512 -0.0633677 0.4032697), wk = 0.0022676 k( 301) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0022676 k( 302) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0022676 k( 303) = ( 0.6197917 -0.0691618 0.4167535), wk = 0.0022676 k( 304) = ( 0.6145833 -0.0661547 0.4252586), wk = 0.0022676 k( 305) = ( 0.6093750 -0.0631477 0.4337638), wk = 0.0022676 k( 306) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0022676 k( 307) = ( 0.5989583 -0.0571336 0.4507742), wk = 0.0022676 k( 308) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0022676 k( 309) = ( 0.5885417 -0.0511196 0.4677845), wk = 0.0022676 k( 310) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0022676 k( 311) = ( 0.5781250 -0.0451055 0.4847948), wk = 0.0022676 k( 312) = ( 0.5729167 -0.0420985 0.4933000), wk = 0.0022676 k( 313) = ( 0.5677083 -0.0390914 0.5018052), wk = 0.0022676 k( 314) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0022676 k( 315) = ( 0.5572917 -0.0330774 0.5188155), wk = 0.0022676 k( 316) = ( 0.5520833 -0.0300703 0.5273207), wk = 0.0022676 k( 317) = ( 0.5468750 -0.0270633 0.5358259), wk = 0.0022676 k( 318) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0022676 k( 319) = ( 0.5364583 -0.0210492 0.5528362), wk = 0.0022676 k( 320) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0022676 k( 321) = ( 0.5260417 -0.0150352 0.5698466), wk = 0.0022676 k( 322) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0022676 k( 323) = ( 0.5156250 -0.0090211 0.5868569), wk = 0.0022676 k( 324) = ( 0.5104167 -0.0060141 0.5953621), wk = 0.0022676 k( 325) = ( 0.5052083 -0.0030070 0.6038673), wk = 0.0022676 k( 326) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0022676 k( 327) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0022676 k( 328) = ( 0.5000000 0.0061420 0.6036863), wk = 0.0022676 k( 329) = ( 0.5000000 0.0122841 0.5950002), wk = 0.0022676 k( 330) = ( 0.5000000 0.0184261 0.5863140), wk = 0.0022676 k( 331) = ( 0.5000000 0.0245681 0.5776279), wk = 0.0022676 k( 332) = ( 0.5000000 0.0307101 0.5689418), wk = 0.0022676 k( 333) = ( 0.5000000 0.0368521 0.5602556), wk = 0.0022676 k( 334) = ( 0.5000000 0.0429942 0.5515695), wk = 0.0022676 k( 335) = ( 0.5000000 0.0491362 0.5428834), wk = 0.0022676 k( 336) = ( 0.5000000 0.0552782 0.5341972), wk = 0.0022676 k( 337) = ( 0.5000000 0.0614202 0.5255111), wk = 0.0022676 k( 338) = ( 0.5000000 0.0675623 0.5168250), wk = 0.0022676 k( 339) = ( 0.5000000 0.0737043 0.5081388), wk = 0.0022676 k( 340) = ( 0.5000000 0.0798463 0.4994527), wk = 0.0022676 k( 341) = ( 0.5000000 0.0859883 0.4907666), wk = 0.0022676 k( 342) = ( 0.5000000 0.0921304 0.4820804), wk = 0.0022676 k( 343) = ( 0.5000000 0.0982724 0.4733943), wk = 0.0022676 k( 344) = ( 0.5000000 0.1044144 0.4647082), wk = 0.0022676 k( 345) = ( 0.5000000 0.1105564 0.4560220), wk = 0.0022676 k( 346) = ( 0.5000000 0.1166985 0.4473359), wk = 0.0022676 k( 347) = ( 0.5000000 0.1228405 0.4386498), wk = 0.0022676 k( 348) = ( 0.5000000 0.1289825 0.4299636), wk = 0.0022676 k( 349) = ( 0.5000000 0.1351245 0.4212775), wk = 0.0022676 k( 350) = ( 0.5000000 0.1412666 0.4125914), wk = 0.0022676 k( 351) = ( 0.5000000 0.1474086 0.4039052), wk = 0.0022676 k( 352) = ( 0.5000000 0.1535506 0.3952191), wk = 0.0022676 k( 353) = ( 0.5000000 0.1596926 0.3865330), wk = 0.0022676 k( 354) = ( 0.5000000 0.1658347 0.3778468), wk = 0.0022676 k( 355) = ( 0.5000000 0.1719767 0.3691607), wk = 0.0022676 k( 356) = ( 0.5000000 0.1781187 0.3604746), wk = 0.0022676 k( 357) = ( 0.5000000 0.1842607 0.3517884), wk = 0.0022676 k( 358) = ( 0.5000000 0.1904028 0.3431023), wk = 0.0022676 k( 359) = ( 0.5000000 0.1965448 0.3344161), wk = 0.0022676 k( 360) = ( 0.5000000 0.2026868 0.3257300), wk = 0.0022676 k( 361) = ( 0.5000000 0.2088288 0.3170439), wk = 0.0022676 k( 362) = ( 0.5000000 0.2149708 0.3083578), wk = 0.0022676 k( 363) = ( 0.5000000 0.2211129 0.2996716), wk = 0.0022676 k( 364) = ( 0.5000000 0.2272549 0.2909855), wk = 0.0022676 k( 365) = ( 0.5000000 0.2333969 0.2822993), wk = 0.0022676 k( 366) = ( 0.5000000 0.2395389 0.2736132), wk = 0.0022676 k( 367) = ( 0.5000000 0.2456810 0.2649271), wk = 0.0022676 k( 368) = ( 0.5000000 0.2518230 0.2562409), wk = 0.0022676 k( 369) = ( 0.5000000 0.2579650 0.2475548), wk = 0.0022676 k( 370) = ( 0.5000000 0.2641070 0.2388687), wk = 0.0022676 k( 371) = ( 0.5000000 0.2702491 0.2301826), wk = 0.0022676 k( 372) = ( 0.5000000 0.2763911 0.2214964), wk = 0.0022676 k( 373) = ( 0.5000000 0.2825331 0.2128103), wk = 0.0022676 k( 374) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0022676 k( 375) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0022676 k( 376) = ( 0.4969512 0.2869149 0.2140814), wk = 0.0022676 k( 377) = ( 0.4939024 0.2851547 0.2240387), wk = 0.0022676 k( 378) = ( 0.4908537 0.2833945 0.2339960), wk = 0.0022676 k( 379) = ( 0.4878049 0.2816343 0.2439532), wk = 0.0022676 k( 380) = ( 0.4847561 0.2798741 0.2539105), wk = 0.0022676 k( 381) = ( 0.4817073 0.2781139 0.2638678), wk = 0.0022676 k( 382) = ( 0.4786585 0.2763536 0.2738251), wk = 0.0022676 k( 383) = ( 0.4756098 0.2745934 0.2837823), wk = 0.0022676 k( 384) = ( 0.4725610 0.2728332 0.2937396), wk = 0.0022676 k( 385) = ( 0.4695122 0.2710730 0.3036969), wk = 0.0022676 k( 386) = ( 0.4664634 0.2693128 0.3136542), wk = 0.0022676 k( 387) = ( 0.4634146 0.2675526 0.3236115), wk = 0.0022676 k( 388) = ( 0.4603659 0.2657923 0.3335687), wk = 0.0022676 k( 389) = ( 0.4573171 0.2640321 0.3435260), wk = 0.0022676 k( 390) = ( 0.4542683 0.2622719 0.3534833), wk = 0.0022676 k( 391) = ( 0.4512195 0.2605117 0.3634406), wk = 0.0022676 k( 392) = ( 0.4481707 0.2587515 0.3733978), wk = 0.0022676 k( 393) = ( 0.4451219 0.2569913 0.3833551), wk = 0.0022676 k( 394) = ( 0.4420732 0.2552311 0.3933124), wk = 0.0022676 k( 395) = ( 0.4390244 0.2534708 0.4032697), wk = 0.0022676 k( 396) = ( 0.4359756 0.2517106 0.4132269), wk = 0.0022676 k( 397) = ( 0.4329268 0.2499504 0.4231842), wk = 0.0022676 k( 398) = ( 0.4298781 0.2481902 0.4331415), wk = 0.0022676 k( 399) = ( 0.4268293 0.2464300 0.4430987), wk = 0.0022676 k( 400) = ( 0.4237805 0.2446698 0.4530560), wk = 0.0022676 k( 401) = ( 0.4207317 0.2429096 0.4630133), wk = 0.0022676 k( 402) = ( 0.4176829 0.2411494 0.4729706), wk = 0.0022676 k( 403) = ( 0.4146341 0.2393891 0.4829279), wk = 0.0022676 k( 404) = ( 0.4115854 0.2376289 0.4928851), wk = 0.0022676 k( 405) = ( 0.4085366 0.2358687 0.5028424), wk = 0.0022676 k( 406) = ( 0.4054878 0.2341085 0.5127997), wk = 0.0022676 k( 407) = ( 0.4024390 0.2323483 0.5227570), wk = 0.0022676 k( 408) = ( 0.3993902 0.2305881 0.5327142), wk = 0.0022676 k( 409) = ( 0.3963415 0.2288278 0.5426715), wk = 0.0022676 k( 410) = ( 0.3932927 0.2270676 0.5526288), wk = 0.0022676 k( 411) = ( 0.3902439 0.2253074 0.5625861), wk = 0.0022676 k( 412) = ( 0.3871951 0.2235472 0.5725433), wk = 0.0022676 k( 413) = ( 0.3841463 0.2217870 0.5825006), wk = 0.0022676 k( 414) = ( 0.3810976 0.2200268 0.5924579), wk = 0.0022676 k( 415) = ( 0.3780488 0.2182666 0.6024152), wk = 0.0022676 k( 416) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0022676 k( 417) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0022676 k( 418) = ( 0.6197917 -0.0811899 0.4082483), wk = 0.0022676 k( 419) = ( 0.6145833 -0.0902110 0.4082483), wk = 0.0022676 k( 420) = ( 0.6093750 -0.0992321 0.4082483), wk = 0.0022676 k( 421) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0022676 k( 422) = ( 0.5989583 -0.1172743 0.4082483), wk = 0.0022676 k( 423) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0022676 k( 424) = ( 0.5885417 -0.1353165 0.4082483), wk = 0.0022676 k( 425) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0022676 k( 426) = ( 0.5781250 -0.1533587 0.4082483), wk = 0.0022676 k( 427) = ( 0.5729167 -0.1623798 0.4082483), wk = 0.0022676 k( 428) = ( 0.5677083 -0.1714009 0.4082483), wk = 0.0022676 k( 429) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0022676 k( 430) = ( 0.5572917 -0.1894431 0.4082483), wk = 0.0022676 k( 431) = ( 0.5520833 -0.1984641 0.4082483), wk = 0.0022676 k( 432) = ( 0.5468750 -0.2074853 0.4082483), wk = 0.0022676 k( 433) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0022676 k( 434) = ( 0.5364583 -0.2255274 0.4082483), wk = 0.0022676 k( 435) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0022676 k( 436) = ( 0.5260417 -0.2435697 0.4082483), wk = 0.0022676 k( 437) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0022676 k( 438) = ( 0.5156250 -0.2616118 0.4082483), wk = 0.0022676 k( 439) = ( 0.5104167 -0.2706329 0.4082483), wk = 0.0022676 k( 440) = ( 0.5052083 -0.2796540 0.4082483), wk = 0.0022676 k( 441) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0022676 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022676 k( 2) = ( 0.0074627 0.0000000 0.0074627), wk = 0.0022676 k( 3) = ( 0.0149254 0.0000000 0.0149254), wk = 0.0022676 k( 4) = ( 0.0223881 -0.0000000 0.0223881), wk = 0.0022676 k( 5) = ( 0.0298507 -0.0000000 0.0298508), wk = 0.0022676 k( 6) = ( 0.0373134 0.0000000 0.0373134), wk = 0.0022676 k( 7) = ( 0.0447761 -0.0000000 0.0447761), wk = 0.0022676 k( 8) = ( 0.0522388 0.0000000 0.0522388), wk = 0.0022676 k( 9) = ( 0.0597015 -0.0000000 0.0597015), wk = 0.0022676 k( 10) = ( 0.0671642 0.0000000 0.0671642), wk = 0.0022676 k( 11) = ( 0.0746269 -0.0000000 0.0746269), wk = 0.0022676 k( 12) = ( 0.0820895 -0.0000000 0.0820896), wk = 0.0022676 k( 13) = ( 0.0895522 -0.0000000 0.0895522), wk = 0.0022676 k( 14) = ( 0.0970149 0.0000000 0.0970149), wk = 0.0022676 k( 15) = ( 0.1044776 0.0000000 0.1044776), wk = 0.0022676 k( 16) = ( 0.1119403 0.0000000 0.1119403), wk = 0.0022676 k( 17) = ( 0.1194030 -0.0000000 0.1194030), wk = 0.0022676 k( 18) = ( 0.1268657 0.0000000 0.1268657), wk = 0.0022676 k( 19) = ( 0.1343284 0.0000000 0.1343284), wk = 0.0022676 k( 20) = ( 0.1417910 -0.0000000 0.1417910), wk = 0.0022676 k( 21) = ( 0.1492537 0.0000000 0.1492537), wk = 0.0022676 k( 22) = ( 0.1567164 0.0000000 0.1567164), wk = 0.0022676 k( 23) = ( 0.1641791 -0.0000000 0.1641791), wk = 0.0022676 k( 24) = ( 0.1716418 0.0000000 0.1716418), wk = 0.0022676 k( 25) = ( 0.1791045 -0.0000000 0.1791045), wk = 0.0022676 k( 26) = ( 0.1865672 -0.0000000 0.1865672), wk = 0.0022676 k( 27) = ( 0.1940299 0.0000000 0.1940298), wk = 0.0022676 k( 28) = ( 0.2014925 0.0000000 0.2014925), wk = 0.0022676 k( 29) = ( 0.2089552 0.0000000 0.2089552), wk = 0.0022676 k( 30) = ( 0.2164179 0.0000000 0.2164179), wk = 0.0022676 k( 31) = ( 0.2238806 0.0000000 0.2238806), wk = 0.0022676 k( 32) = ( 0.2313433 0.0000000 0.2313433), wk = 0.0022676 k( 33) = ( 0.2388060 0.0000000 0.2388060), wk = 0.0022676 k( 34) = ( 0.2462687 -0.0000000 0.2462687), wk = 0.0022676 k( 35) = ( 0.2537313 0.0000000 0.2537313), wk = 0.0022676 k( 36) = ( 0.2611940 0.0000000 0.2611940), wk = 0.0022676 k( 37) = ( 0.2686567 0.0000000 0.2686567), wk = 0.0022676 k( 38) = ( 0.2761194 0.0000000 0.2761194), wk = 0.0022676 k( 39) = ( 0.2835821 0.0000000 0.2835821), wk = 0.0022676 k( 40) = ( 0.2910448 -0.0000000 0.2910448), wk = 0.0022676 k( 41) = ( 0.2985075 0.0000000 0.2985075), wk = 0.0022676 k( 42) = ( 0.3059701 -0.0000000 0.3059701), wk = 0.0022676 k( 43) = ( 0.3134328 0.0000000 0.3134328), wk = 0.0022676 k( 44) = ( 0.3208955 -0.0000000 0.3208955), wk = 0.0022676 k( 45) = ( 0.3283582 0.0000000 0.3283582), wk = 0.0022676 k( 46) = ( 0.3358209 -0.0000000 0.3358209), wk = 0.0022676 k( 47) = ( 0.3432836 0.0000000 0.3432836), wk = 0.0022676 k( 48) = ( 0.3507463 -0.0000000 0.3507463), wk = 0.0022676 k( 49) = ( 0.3582090 -0.0000000 0.3582090), wk = 0.0022676 k( 50) = ( 0.3656716 -0.0000000 0.3656716), wk = 0.0022676 k( 51) = ( 0.3731343 -0.0000000 0.3731343), wk = 0.0022676 k( 52) = ( 0.3805970 0.0000000 0.3805970), wk = 0.0022676 k( 53) = ( 0.3880597 0.0000000 0.3880597), wk = 0.0022676 k( 54) = ( 0.3955224 0.0000000 0.3955224), wk = 0.0022676 k( 55) = ( 0.4029851 0.0000000 0.4029851), wk = 0.0022676 k( 56) = ( 0.4104478 0.0000000 0.4104478), wk = 0.0022676 k( 57) = ( 0.4179104 0.0000000 0.4179104), wk = 0.0022676 k( 58) = ( 0.4253731 0.0000000 0.4253731), wk = 0.0022676 k( 59) = ( 0.4328358 0.0000000 0.4328358), wk = 0.0022676 k( 60) = ( 0.4402985 0.0000000 0.4402985), wk = 0.0022676 k( 61) = ( 0.4477612 0.0000000 0.4477612), wk = 0.0022676 k( 62) = ( 0.4552239 0.0000000 0.4552239), wk = 0.0022676 k( 63) = ( 0.4626866 -0.0000000 0.4626866), wk = 0.0022676 k( 64) = ( 0.4701493 -0.0000000 0.4701493), wk = 0.0022676 k( 65) = ( 0.4776119 0.0000000 0.4776119), wk = 0.0022676 k( 66) = ( 0.4850746 -0.0000000 0.4850746), wk = 0.0022676 k( 67) = ( 0.4925373 -0.0000000 0.4925373), wk = 0.0022676 k( 68) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0022676 k( 69) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0022676 k( 70) = ( 0.5000000 0.0073529 0.5073529), wk = 0.0022676 k( 71) = ( 0.5000000 0.0147059 0.5147059), wk = 0.0022676 k( 72) = ( 0.5000000 0.0220588 0.5220588), wk = 0.0022676 k( 73) = ( 0.5000000 0.0294118 0.5294118), wk = 0.0022676 k( 74) = ( 0.5000000 0.0367647 0.5367647), wk = 0.0022676 k( 75) = ( 0.5000000 0.0441176 0.5441177), wk = 0.0022676 k( 76) = ( 0.5000000 0.0514706 0.5514706), wk = 0.0022676 k( 77) = ( 0.5000000 0.0588235 0.5588235), wk = 0.0022676 k( 78) = ( 0.5000000 0.0661765 0.5661765), wk = 0.0022676 k( 79) = ( 0.5000000 0.0735294 0.5735294), wk = 0.0022676 k( 80) = ( 0.5000000 0.0808823 0.5808823), wk = 0.0022676 k( 81) = ( 0.5000000 0.0882353 0.5882353), wk = 0.0022676 k( 82) = ( 0.5000000 0.0955882 0.5955882), wk = 0.0022676 k( 83) = ( 0.5000000 0.1029412 0.6029412), wk = 0.0022676 k( 84) = ( 0.5000000 0.1102941 0.6102941), wk = 0.0022676 k( 85) = ( 0.5000000 0.1176471 0.6176471), wk = 0.0022676 k( 86) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0022676 k( 87) = ( 0.5000000 0.1323529 0.6323529), wk = 0.0022676 k( 88) = ( 0.5000000 0.1397059 0.6397059), wk = 0.0022676 k( 89) = ( 0.5000000 0.1470588 0.6470588), wk = 0.0022676 k( 90) = ( 0.5000000 0.1544118 0.6544118), wk = 0.0022676 k( 91) = ( 0.5000000 0.1617647 0.6617647), wk = 0.0022676 k( 92) = ( 0.5000000 0.1691177 0.6691177), wk = 0.0022676 k( 93) = ( 0.5000000 0.1764706 0.6764706), wk = 0.0022676 k( 94) = ( 0.5000000 0.1838235 0.6838235), wk = 0.0022676 k( 95) = ( 0.5000000 0.1911765 0.6911765), wk = 0.0022676 k( 96) = ( 0.5000000 0.1985294 0.6985294), wk = 0.0022676 k( 97) = ( 0.5000000 0.2058823 0.7058823), wk = 0.0022676 k( 98) = ( 0.5000000 0.2132353 0.7132353), wk = 0.0022676 k( 99) = ( 0.5000000 0.2205882 0.7205882), wk = 0.0022676 k( 100) = ( 0.5000000 0.2279412 0.7279412), wk = 0.0022676 k( 101) = ( 0.5000000 0.2352941 0.7352941), wk = 0.0022676 k( 102) = ( 0.5000000 0.2426471 0.7426471), wk = 0.0022676 k( 103) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0022676 k( 104) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0022676 k( 105) = ( 0.4947917 0.2552083 0.7500000), wk = 0.0022676 k( 106) = ( 0.4895833 0.2604167 0.7500000), wk = 0.0022676 k( 107) = ( 0.4843750 0.2656250 0.7500000), wk = 0.0022676 k( 108) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0022676 k( 109) = ( 0.4739583 0.2760417 0.7500000), wk = 0.0022676 k( 110) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0022676 k( 111) = ( 0.4635417 0.2864583 0.7500000), wk = 0.0022676 k( 112) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0022676 k( 113) = ( 0.4531250 0.2968750 0.7500000), wk = 0.0022676 k( 114) = ( 0.4479167 0.3020833 0.7500000), wk = 0.0022676 k( 115) = ( 0.4427083 0.3072917 0.7500000), wk = 0.0022676 k( 116) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0022676 k( 117) = ( 0.4322917 0.3177083 0.7500000), wk = 0.0022676 k( 118) = ( 0.4270833 0.3229167 0.7500000), wk = 0.0022676 k( 119) = ( 0.4218750 0.3281250 0.7500000), wk = 0.0022676 k( 120) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0022676 k( 121) = ( 0.4114583 0.3385417 0.7500000), wk = 0.0022676 k( 122) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0022676 k( 123) = ( 0.4010417 0.3489583 0.7500000), wk = 0.0022676 k( 124) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0022676 k( 125) = ( 0.3906250 0.3593750 0.7500000), wk = 0.0022676 k( 126) = ( 0.3854167 0.3645833 0.7500000), wk = 0.0022676 k( 127) = ( 0.3802083 0.3697917 0.7500000), wk = 0.0022676 k( 128) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0022676 k( 129) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0022676 k( 130) = ( 0.3697183 0.3697183 0.7394366), wk = 0.0022676 k( 131) = ( 0.3644366 0.3644366 0.7288732), wk = 0.0022676 k( 132) = ( 0.3591549 0.3591549 0.7183099), wk = 0.0022676 k( 133) = ( 0.3538732 0.3538732 0.7077465), wk = 0.0022676 k( 134) = ( 0.3485915 0.3485915 0.6971831), wk = 0.0022676 k( 135) = ( 0.3433099 0.3433099 0.6866197), wk = 0.0022676 k( 136) = ( 0.3380282 0.3380282 0.6760563), wk = 0.0022676 k( 137) = ( 0.3327465 0.3327465 0.6654930), wk = 0.0022676 k( 138) = ( 0.3274648 0.3274648 0.6549296), wk = 0.0022676 k( 139) = ( 0.3221831 0.3221831 0.6443662), wk = 0.0022676 k( 140) = ( 0.3169014 0.3169014 0.6338028), wk = 0.0022676 k( 141) = ( 0.3116197 0.3116197 0.6232394), wk = 0.0022676 k( 142) = ( 0.3063380 0.3063380 0.6126761), wk = 0.0022676 k( 143) = ( 0.3010563 0.3010563 0.6021127), wk = 0.0022676 k( 144) = ( 0.2957746 0.2957747 0.5915493), wk = 0.0022676 k( 145) = ( 0.2904930 0.2904930 0.5809859), wk = 0.0022676 k( 146) = ( 0.2852113 0.2852113 0.5704225), wk = 0.0022676 k( 147) = ( 0.2799296 0.2799296 0.5598591), wk = 0.0022676 k( 148) = ( 0.2746479 0.2746479 0.5492958), wk = 0.0022676 k( 149) = ( 0.2693662 0.2693662 0.5387324), wk = 0.0022676 k( 150) = ( 0.2640845 0.2640845 0.5281690), wk = 0.0022676 k( 151) = ( 0.2588028 0.2588028 0.5176056), wk = 0.0022676 k( 152) = ( 0.2535211 0.2535211 0.5070423), wk = 0.0022676 k( 153) = ( 0.2482394 0.2482394 0.4964789), wk = 0.0022676 k( 154) = ( 0.2429578 0.2429578 0.4859155), wk = 0.0022676 k( 155) = ( 0.2376761 0.2376761 0.4753521), wk = 0.0022676 k( 156) = ( 0.2323944 0.2323944 0.4647887), wk = 0.0022676 k( 157) = ( 0.2271127 0.2271127 0.4542254), wk = 0.0022676 k( 158) = ( 0.2218310 0.2218310 0.4436620), wk = 0.0022676 k( 159) = ( 0.2165493 0.2165493 0.4330986), wk = 0.0022676 k( 160) = ( 0.2112676 0.2112676 0.4225352), wk = 0.0022676 k( 161) = ( 0.2059859 0.2059859 0.4119718), wk = 0.0022676 k( 162) = ( 0.2007042 0.2007042 0.4014085), wk = 0.0022676 k( 163) = ( 0.1954225 0.1954225 0.3908451), wk = 0.0022676 k( 164) = ( 0.1901409 0.1901409 0.3802817), wk = 0.0022676 k( 165) = ( 0.1848591 0.1848592 0.3697183), wk = 0.0022676 k( 166) = ( 0.1795775 0.1795775 0.3591549), wk = 0.0022676 k( 167) = ( 0.1742958 0.1742958 0.3485915), wk = 0.0022676 k( 168) = ( 0.1690141 0.1690141 0.3380282), wk = 0.0022676 k( 169) = ( 0.1637324 0.1637324 0.3274648), wk = 0.0022676 k( 170) = ( 0.1584507 0.1584507 0.3169014), wk = 0.0022676 k( 171) = ( 0.1531690 0.1531690 0.3063380), wk = 0.0022676 k( 172) = ( 0.1478873 0.1478873 0.2957746), wk = 0.0022676 k( 173) = ( 0.1426056 0.1426056 0.2852113), wk = 0.0022676 k( 174) = ( 0.1373239 0.1373239 0.2746479), wk = 0.0022676 k( 175) = ( 0.1320422 0.1320422 0.2640845), wk = 0.0022676 k( 176) = ( 0.1267606 0.1267606 0.2535211), wk = 0.0022676 k( 177) = ( 0.1214789 0.1214789 0.2429578), wk = 0.0022676 k( 178) = ( 0.1161972 0.1161972 0.2323944), wk = 0.0022676 k( 179) = ( 0.1109155 0.1109155 0.2218310), wk = 0.0022676 k( 180) = ( 0.1056338 0.1056338 0.2112676), wk = 0.0022676 k( 181) = ( 0.1003521 0.1003521 0.2007042), wk = 0.0022676 k( 182) = ( 0.0950704 0.0950704 0.1901409), wk = 0.0022676 k( 183) = ( 0.0897887 0.0897887 0.1795775), wk = 0.0022676 k( 184) = ( 0.0845070 0.0845070 0.1690141), wk = 0.0022676 k( 185) = ( 0.0792253 0.0792253 0.1584507), wk = 0.0022676 k( 186) = ( 0.0739437 0.0739437 0.1478873), wk = 0.0022676 k( 187) = ( 0.0686620 0.0686620 0.1373239), wk = 0.0022676 k( 188) = ( 0.0633803 0.0633803 0.1267606), wk = 0.0022676 k( 189) = ( 0.0580986 0.0580986 0.1161972), wk = 0.0022676 k( 190) = ( 0.0528169 0.0528169 0.1056338), wk = 0.0022676 k( 191) = ( 0.0475352 0.0475352 0.0950704), wk = 0.0022676 k( 192) = ( 0.0422535 0.0422535 0.0845070), wk = 0.0022676 k( 193) = ( 0.0369718 0.0369718 0.0739437), wk = 0.0022676 k( 194) = ( 0.0316901 0.0316901 0.0633803), wk = 0.0022676 k( 195) = ( 0.0264084 0.0264084 0.0528169), wk = 0.0022676 k( 196) = ( 0.0211268 0.0211268 0.0422535), wk = 0.0022676 k( 197) = ( 0.0158451 0.0158451 0.0316901), wk = 0.0022676 k( 198) = ( 0.0105634 0.0105634 0.0211268), wk = 0.0022676 k( 199) = ( 0.0052817 0.0052817 0.0105634), wk = 0.0022676 k( 200) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022676 k( 201) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022676 k( 202) = ( 0.0086207 0.0086207 0.0086207), wk = 0.0022676 k( 203) = ( 0.0172414 0.0172414 0.0172414), wk = 0.0022676 k( 204) = ( 0.0258621 0.0258621 0.0258621), wk = 0.0022676 k( 205) = ( 0.0344828 0.0344828 0.0344828), wk = 0.0022676 k( 206) = ( 0.0431035 0.0431035 0.0431035), wk = 0.0022676 k( 207) = ( 0.0517241 0.0517241 0.0517241), wk = 0.0022676 k( 208) = ( 0.0603448 0.0603448 0.0603448), wk = 0.0022676 k( 209) = ( 0.0689655 0.0689655 0.0689655), wk = 0.0022676 k( 210) = ( 0.0775862 0.0775862 0.0775862), wk = 0.0022676 k( 211) = ( 0.0862069 0.0862069 0.0862069), wk = 0.0022676 k( 212) = ( 0.0948276 0.0948276 0.0948276), wk = 0.0022676 k( 213) = ( 0.1034483 0.1034483 0.1034483), wk = 0.0022676 k( 214) = ( 0.1120690 0.1120690 0.1120690), wk = 0.0022676 k( 215) = ( 0.1206897 0.1206897 0.1206897), wk = 0.0022676 k( 216) = ( 0.1293103 0.1293103 0.1293103), wk = 0.0022676 k( 217) = ( 0.1379310 0.1379310 0.1379310), wk = 0.0022676 k( 218) = ( 0.1465517 0.1465517 0.1465517), wk = 0.0022676 k( 219) = ( 0.1551724 0.1551724 0.1551724), wk = 0.0022676 k( 220) = ( 0.1637931 0.1637931 0.1637931), wk = 0.0022676 k( 221) = ( 0.1724138 0.1724138 0.1724138), wk = 0.0022676 k( 222) = ( 0.1810345 0.1810345 0.1810345), wk = 0.0022676 k( 223) = ( 0.1896552 0.1896552 0.1896552), wk = 0.0022676 k( 224) = ( 0.1982759 0.1982759 0.1982759), wk = 0.0022676 k( 225) = ( 0.2068966 0.2068966 0.2068966), wk = 0.0022676 k( 226) = ( 0.2155172 0.2155172 0.2155172), wk = 0.0022676 k( 227) = ( 0.2241379 0.2241379 0.2241379), wk = 0.0022676 k( 228) = ( 0.2327586 0.2327586 0.2327586), wk = 0.0022676 k( 229) = ( 0.2413793 0.2413793 0.2413793), wk = 0.0022676 k( 230) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0022676 k( 231) = ( 0.2586207 0.2586207 0.2586207), wk = 0.0022676 k( 232) = ( 0.2672414 0.2672414 0.2672414), wk = 0.0022676 k( 233) = ( 0.2758621 0.2758621 0.2758621), wk = 0.0022676 k( 234) = ( 0.2844828 0.2844828 0.2844828), wk = 0.0022676 k( 235) = ( 0.2931034 0.2931035 0.2931034), wk = 0.0022676 k( 236) = ( 0.3017241 0.3017241 0.3017241), wk = 0.0022676 k( 237) = ( 0.3103448 0.3103448 0.3103448), wk = 0.0022676 k( 238) = ( 0.3189655 0.3189655 0.3189655), wk = 0.0022676 k( 239) = ( 0.3275862 0.3275862 0.3275862), wk = 0.0022676 k( 240) = ( 0.3362069 0.3362069 0.3362069), wk = 0.0022676 k( 241) = ( 0.3448276 0.3448276 0.3448276), wk = 0.0022676 k( 242) = ( 0.3534483 0.3534483 0.3534483), wk = 0.0022676 k( 243) = ( 0.3620690 0.3620690 0.3620690), wk = 0.0022676 k( 244) = ( 0.3706897 0.3706897 0.3706897), wk = 0.0022676 k( 245) = ( 0.3793103 0.3793103 0.3793103), wk = 0.0022676 k( 246) = ( 0.3879310 0.3879310 0.3879310), wk = 0.0022676 k( 247) = ( 0.3965517 0.3965517 0.3965517), wk = 0.0022676 k( 248) = ( 0.4051724 0.4051724 0.4051724), wk = 0.0022676 k( 249) = ( 0.4137931 0.4137931 0.4137931), wk = 0.0022676 k( 250) = ( 0.4224138 0.4224138 0.4224138), wk = 0.0022676 k( 251) = ( 0.4310345 0.4310345 0.4310345), wk = 0.0022676 k( 252) = ( 0.4396552 0.4396552 0.4396552), wk = 0.0022676 k( 253) = ( 0.4482759 0.4482759 0.4482759), wk = 0.0022676 k( 254) = ( 0.4568966 0.4568966 0.4568966), wk = 0.0022676 k( 255) = ( 0.4655172 0.4655172 0.4655172), wk = 0.0022676 k( 256) = ( 0.4741379 0.4741379 0.4741379), wk = 0.0022676 k( 257) = ( 0.4827586 0.4827586 0.4827586), wk = 0.0022676 k( 258) = ( 0.4913793 0.4913793 0.4913793), wk = 0.0022676 k( 259) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022676 k( 260) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022676 k( 261) = ( 0.5030488 0.4939024 0.5030488), wk = 0.0022676 k( 262) = ( 0.5060976 0.4878049 0.5060976), wk = 0.0022676 k( 263) = ( 0.5091463 0.4817073 0.5091463), wk = 0.0022676 k( 264) = ( 0.5121951 0.4756098 0.5121951), wk = 0.0022676 k( 265) = ( 0.5152439 0.4695122 0.5152439), wk = 0.0022676 k( 266) = ( 0.5182927 0.4634146 0.5182927), wk = 0.0022676 k( 267) = ( 0.5213415 0.4573171 0.5213415), wk = 0.0022676 k( 268) = ( 0.5243902 0.4512195 0.5243902), wk = 0.0022676 k( 269) = ( 0.5274390 0.4451220 0.5274390), wk = 0.0022676 k( 270) = ( 0.5304878 0.4390244 0.5304878), wk = 0.0022676 k( 271) = ( 0.5335366 0.4329268 0.5335366), wk = 0.0022676 k( 272) = ( 0.5365854 0.4268293 0.5365854), wk = 0.0022676 k( 273) = ( 0.5396342 0.4207317 0.5396341), wk = 0.0022676 k( 274) = ( 0.5426829 0.4146341 0.5426829), wk = 0.0022676 k( 275) = ( 0.5457317 0.4085366 0.5457317), wk = 0.0022676 k( 276) = ( 0.5487805 0.4024390 0.5487805), wk = 0.0022676 k( 277) = ( 0.5518293 0.3963415 0.5518293), wk = 0.0022676 k( 278) = ( 0.5548781 0.3902439 0.5548781), wk = 0.0022676 k( 279) = ( 0.5579268 0.3841463 0.5579268), wk = 0.0022676 k( 280) = ( 0.5609756 0.3780488 0.5609756), wk = 0.0022676 k( 281) = ( 0.5640244 0.3719512 0.5640244), wk = 0.0022676 k( 282) = ( 0.5670732 0.3658537 0.5670732), wk = 0.0022676 k( 283) = ( 0.5701219 0.3597561 0.5701220), wk = 0.0022676 k( 284) = ( 0.5731707 0.3536585 0.5731707), wk = 0.0022676 k( 285) = ( 0.5762195 0.3475610 0.5762195), wk = 0.0022676 k( 286) = ( 0.5792683 0.3414634 0.5792683), wk = 0.0022676 k( 287) = ( 0.5823171 0.3353659 0.5823171), wk = 0.0022676 k( 288) = ( 0.5853658 0.3292683 0.5853659), wk = 0.0022676 k( 289) = ( 0.5884146 0.3231707 0.5884146), wk = 0.0022676 k( 290) = ( 0.5914634 0.3170732 0.5914634), wk = 0.0022676 k( 291) = ( 0.5945122 0.3109756 0.5945122), wk = 0.0022676 k( 292) = ( 0.5975610 0.3048781 0.5975610), wk = 0.0022676 k( 293) = ( 0.6006098 0.2987805 0.6006098), wk = 0.0022676 k( 294) = ( 0.6036585 0.2926829 0.6036585), wk = 0.0022676 k( 295) = ( 0.6067073 0.2865854 0.6067073), wk = 0.0022676 k( 296) = ( 0.6097561 0.2804878 0.6097561), wk = 0.0022676 k( 297) = ( 0.6128049 0.2743902 0.6128049), wk = 0.0022676 k( 298) = ( 0.6158537 0.2682927 0.6158537), wk = 0.0022676 k( 299) = ( 0.6189024 0.2621951 0.6189024), wk = 0.0022676 k( 300) = ( 0.6219512 0.2560976 0.6219512), wk = 0.0022676 k( 301) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0022676 k( 302) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0022676 k( 303) = ( 0.6197917 0.2500000 0.6302083), wk = 0.0022676 k( 304) = ( 0.6145833 0.2500000 0.6354167), wk = 0.0022676 k( 305) = ( 0.6093750 0.2500000 0.6406250), wk = 0.0022676 k( 306) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0022676 k( 307) = ( 0.5989583 0.2500000 0.6510417), wk = 0.0022676 k( 308) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0022676 k( 309) = ( 0.5885417 0.2500000 0.6614583), wk = 0.0022676 k( 310) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0022676 k( 311) = ( 0.5781250 0.2500000 0.6718750), wk = 0.0022676 k( 312) = ( 0.5729167 0.2500000 0.6770833), wk = 0.0022676 k( 313) = ( 0.5677083 0.2500000 0.6822917), wk = 0.0022676 k( 314) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0022676 k( 315) = ( 0.5572917 0.2500000 0.6927083), wk = 0.0022676 k( 316) = ( 0.5520833 0.2500000 0.6979167), wk = 0.0022676 k( 317) = ( 0.5468750 0.2500000 0.7031250), wk = 0.0022676 k( 318) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0022676 k( 319) = ( 0.5364583 0.2500000 0.7135417), wk = 0.0022676 k( 320) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0022676 k( 321) = ( 0.5260417 0.2500000 0.7239583), wk = 0.0022676 k( 322) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0022676 k( 323) = ( 0.5156250 0.2500000 0.7343750), wk = 0.0022676 k( 324) = ( 0.5104167 0.2500000 0.7395833), wk = 0.0022676 k( 325) = ( 0.5052083 0.2500000 0.7447917), wk = 0.0022676 k( 326) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0022676 k( 327) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0022676 k( 328) = ( 0.5000000 0.2553191 0.7446808), wk = 0.0022676 k( 329) = ( 0.5000000 0.2606383 0.7393617), wk = 0.0022676 k( 330) = ( 0.5000000 0.2659574 0.7340425), wk = 0.0022676 k( 331) = ( 0.5000000 0.2712766 0.7287234), wk = 0.0022676 k( 332) = ( 0.5000000 0.2765957 0.7234043), wk = 0.0022676 k( 333) = ( 0.5000000 0.2819149 0.7180851), wk = 0.0022676 k( 334) = ( 0.5000000 0.2872340 0.7127660), wk = 0.0022676 k( 335) = ( 0.5000000 0.2925532 0.7074468), wk = 0.0022676 k( 336) = ( 0.5000000 0.2978723 0.7021277), wk = 0.0022676 k( 337) = ( 0.5000000 0.3031915 0.6968085), wk = 0.0022676 k( 338) = ( 0.5000000 0.3085106 0.6914894), wk = 0.0022676 k( 339) = ( 0.5000000 0.3138298 0.6861702), wk = 0.0022676 k( 340) = ( 0.5000000 0.3191489 0.6808511), wk = 0.0022676 k( 341) = ( 0.5000000 0.3244681 0.6755319), wk = 0.0022676 k( 342) = ( 0.5000000 0.3297872 0.6702128), wk = 0.0022676 k( 343) = ( 0.5000000 0.3351064 0.6648936), wk = 0.0022676 k( 344) = ( 0.5000000 0.3404255 0.6595745), wk = 0.0022676 k( 345) = ( 0.5000000 0.3457447 0.6542553), wk = 0.0022676 k( 346) = ( 0.5000000 0.3510638 0.6489362), wk = 0.0022676 k( 347) = ( 0.5000000 0.3563830 0.6436170), wk = 0.0022676 k( 348) = ( 0.5000000 0.3617021 0.6382979), wk = 0.0022676 k( 349) = ( 0.5000000 0.3670213 0.6329787), wk = 0.0022676 k( 350) = ( 0.5000000 0.3723404 0.6276596), wk = 0.0022676 k( 351) = ( 0.5000000 0.3776596 0.6223404), wk = 0.0022676 k( 352) = ( 0.5000000 0.3829787 0.6170213), wk = 0.0022676 k( 353) = ( 0.5000000 0.3882979 0.6117021), wk = 0.0022676 k( 354) = ( 0.5000000 0.3936170 0.6063830), wk = 0.0022676 k( 355) = ( 0.5000000 0.3989362 0.6010638), wk = 0.0022676 k( 356) = ( 0.5000000 0.4042553 0.5957447), wk = 0.0022676 k( 357) = ( 0.5000000 0.4095745 0.5904255), wk = 0.0022676 k( 358) = ( 0.5000000 0.4148936 0.5851064), wk = 0.0022676 k( 359) = ( 0.5000000 0.4202128 0.5797872), wk = 0.0022676 k( 360) = ( 0.5000000 0.4255319 0.5744681), wk = 0.0022676 k( 361) = ( 0.5000000 0.4308511 0.5691489), wk = 0.0022676 k( 362) = ( 0.5000000 0.4361702 0.5638298), wk = 0.0022676 k( 363) = ( 0.5000000 0.4414894 0.5585106), wk = 0.0022676 k( 364) = ( 0.5000000 0.4468085 0.5531915), wk = 0.0022676 k( 365) = ( 0.5000000 0.4521277 0.5478723), wk = 0.0022676 k( 366) = ( 0.5000000 0.4574468 0.5425532), wk = 0.0022676 k( 367) = ( 0.5000000 0.4627660 0.5372340), wk = 0.0022676 k( 368) = ( 0.5000000 0.4680851 0.5319149), wk = 0.0022676 k( 369) = ( 0.5000000 0.4734043 0.5265957), wk = 0.0022676 k( 370) = ( 0.5000000 0.4787234 0.5212766), wk = 0.0022676 k( 371) = ( 0.5000000 0.4840426 0.5159575), wk = 0.0022676 k( 372) = ( 0.5000000 0.4893617 0.5106383), wk = 0.0022676 k( 373) = ( 0.5000000 0.4946809 0.5053192), wk = 0.0022676 k( 374) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022676 k( 375) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022676 k( 376) = ( 0.4969512 0.4969512 0.5060976), wk = 0.0022676 k( 377) = ( 0.4939024 0.4939024 0.5121951), wk = 0.0022676 k( 378) = ( 0.4908537 0.4908537 0.5182927), wk = 0.0022676 k( 379) = ( 0.4878049 0.4878049 0.5243902), wk = 0.0022676 k( 380) = ( 0.4847561 0.4847561 0.5304878), wk = 0.0022676 k( 381) = ( 0.4817073 0.4817073 0.5365854), wk = 0.0022676 k( 382) = ( 0.4786585 0.4786585 0.5426829), wk = 0.0022676 k( 383) = ( 0.4756098 0.4756098 0.5487805), wk = 0.0022676 k( 384) = ( 0.4725610 0.4725610 0.5548781), wk = 0.0022676 k( 385) = ( 0.4695122 0.4695122 0.5609756), wk = 0.0022676 k( 386) = ( 0.4664634 0.4664634 0.5670732), wk = 0.0022676 k( 387) = ( 0.4634146 0.4634146 0.5731707), wk = 0.0022676 k( 388) = ( 0.4603659 0.4603659 0.5792683), wk = 0.0022676 k( 389) = ( 0.4573171 0.4573171 0.5853658), wk = 0.0022676 k( 390) = ( 0.4542683 0.4542683 0.5914634), wk = 0.0022676 k( 391) = ( 0.4512195 0.4512195 0.5975610), wk = 0.0022676 k( 392) = ( 0.4481707 0.4481707 0.6036585), wk = 0.0022676 k( 393) = ( 0.4451219 0.4451220 0.6097561), wk = 0.0022676 k( 394) = ( 0.4420732 0.4420732 0.6158537), wk = 0.0022676 k( 395) = ( 0.4390244 0.4390244 0.6219512), wk = 0.0022676 k( 396) = ( 0.4359756 0.4359756 0.6280488), wk = 0.0022676 k( 397) = ( 0.4329268 0.4329268 0.6341463), wk = 0.0022676 k( 398) = ( 0.4298781 0.4298781 0.6402439), wk = 0.0022676 k( 399) = ( 0.4268293 0.4268293 0.6463415), wk = 0.0022676 k( 400) = ( 0.4237805 0.4237805 0.6524390), wk = 0.0022676 k( 401) = ( 0.4207317 0.4207317 0.6585366), wk = 0.0022676 k( 402) = ( 0.4176829 0.4176829 0.6646342), wk = 0.0022676 k( 403) = ( 0.4146341 0.4146341 0.6707317), wk = 0.0022676 k( 404) = ( 0.4115854 0.4115854 0.6768293), wk = 0.0022676 k( 405) = ( 0.4085366 0.4085366 0.6829268), wk = 0.0022676 k( 406) = ( 0.4054878 0.4054878 0.6890244), wk = 0.0022676 k( 407) = ( 0.4024390 0.4024390 0.6951220), wk = 0.0022676 k( 408) = ( 0.3993902 0.3993902 0.7012195), wk = 0.0022676 k( 409) = ( 0.3963415 0.3963415 0.7073171), wk = 0.0022676 k( 410) = ( 0.3932927 0.3932927 0.7134146), wk = 0.0022676 k( 411) = ( 0.3902439 0.3902439 0.7195122), wk = 0.0022676 k( 412) = ( 0.3871951 0.3871951 0.7256098), wk = 0.0022676 k( 413) = ( 0.3841463 0.3841463 0.7317073), wk = 0.0022676 k( 414) = ( 0.3810976 0.3810976 0.7378049), wk = 0.0022676 k( 415) = ( 0.3780488 0.3780488 0.7439024), wk = 0.0022676 k( 416) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0022676 k( 417) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0022676 k( 418) = ( 0.6197917 0.2395833 0.6197917), wk = 0.0022676 k( 419) = ( 0.6145833 0.2291667 0.6145833), wk = 0.0022676 k( 420) = ( 0.6093750 0.2187500 0.6093750), wk = 0.0022676 k( 421) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0022676 k( 422) = ( 0.5989583 0.1979167 0.5989583), wk = 0.0022676 k( 423) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0022676 k( 424) = ( 0.5885417 0.1770833 0.5885417), wk = 0.0022676 k( 425) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0022676 k( 426) = ( 0.5781250 0.1562500 0.5781250), wk = 0.0022676 k( 427) = ( 0.5729167 0.1458333 0.5729167), wk = 0.0022676 k( 428) = ( 0.5677083 0.1354167 0.5677083), wk = 0.0022676 k( 429) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0022676 k( 430) = ( 0.5572917 0.1145833 0.5572917), wk = 0.0022676 k( 431) = ( 0.5520833 0.1041667 0.5520833), wk = 0.0022676 k( 432) = ( 0.5468750 0.0937500 0.5468750), wk = 0.0022676 k( 433) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0022676 k( 434) = ( 0.5364583 0.0729167 0.5364583), wk = 0.0022676 k( 435) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0022676 k( 436) = ( 0.5260417 0.0520833 0.5260417), wk = 0.0022676 k( 437) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0022676 k( 438) = ( 0.5156250 0.0312500 0.5156250), wk = 0.0022676 k( 439) = ( 0.5104167 0.0208333 0.5104167), wk = 0.0022676 k( 440) = ( 0.5052083 0.0104167 0.5052083), wk = 0.0022676 k( 441) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0022676 Dense grid: 27389 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 6375 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 38, 22) NL pseudopotentials 0.01 Mb ( 19, 48) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 572) G-vector shells 0.00 Mb ( 219) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 38, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.03 Mb ( 48, 2, 22) The potential is recalculated from file : ./PtC.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 40.2 secs Computing kpt #: 2 total cpu time spent up to now is 40.4 secs Computing kpt #: 3 total cpu time spent up to now is 40.6 secs Computing kpt #: 4 total cpu time spent up to now is 40.9 secs Computing kpt #: 5 total cpu time spent up to now is 41.1 secs Computing kpt #: 6 total cpu time spent up to now is 41.3 secs Computing kpt #: 7 total cpu time spent up to now is 41.6 secs Computing kpt #: 8 total cpu time spent up to now is 41.8 secs Computing kpt #: 9 total cpu time spent up to now is 42.1 secs Computing kpt #: 10 total cpu time spent up to now is 42.3 secs Computing kpt #: 11 total cpu time spent up to now is 42.6 secs Computing kpt #: 12 total cpu time spent up to now is 42.9 secs Computing kpt #: 13 total cpu time spent up to now is 43.1 secs Computing kpt #: 14 total cpu time spent up to now is 43.4 secs Computing kpt #: 15 total cpu time spent up to now is 43.7 secs Computing kpt #: 16 total cpu time spent up to now is 43.9 secs Computing kpt #: 17 total cpu time spent up to now is 44.2 secs Computing kpt #: 18 total cpu time spent up to now is 44.5 secs Computing kpt #: 19 total cpu time spent up to now is 44.7 secs Computing kpt #: 20 total cpu time spent up to now is 45.0 secs Computing kpt #: 21 total cpu time spent up to now is 45.3 secs Computing kpt #: 22 total cpu time spent up to now is 45.5 secs Computing kpt #: 23 total cpu time spent up to now is 45.8 secs Computing kpt #: 24 total cpu time spent up to now is 46.1 secs Computing kpt #: 25 total cpu time spent up to now is 46.3 secs Computing kpt #: 26 total cpu time spent up to now is 46.6 secs Computing kpt #: 27 total cpu time spent up to now is 46.9 secs Computing kpt #: 28 total cpu time spent up to now is 47.1 secs Computing kpt #: 29 total cpu time spent up to now is 47.4 secs Computing kpt #: 30 total cpu time spent up to now is 47.7 secs Computing kpt #: 31 total cpu time spent up to now is 47.9 secs Computing kpt #: 32 total cpu time spent up to now is 48.2 secs Computing kpt #: 33 total cpu time spent up to now is 48.5 secs Computing kpt #: 34 total cpu time spent up to now is 48.7 secs Computing kpt #: 35 total cpu time spent up to now is 49.0 secs Computing kpt #: 36 total cpu time spent up to now is 49.2 secs Computing kpt #: 37 total cpu time spent up to now is 49.5 secs Computing kpt #: 38 total cpu time spent up to now is 49.7 secs Computing kpt #: 39 total cpu time spent up to now is 49.9 secs Computing kpt #: 40 total cpu time spent up to now is 50.2 secs Computing kpt #: 41 total cpu time spent up to now is 50.4 secs Computing kpt #: 42 total cpu time spent up to now is 50.7 secs Computing kpt #: 43 total cpu time spent up to now is 50.9 secs Computing kpt #: 44 total cpu time spent up to now is 51.2 secs Computing kpt #: 45 total cpu time spent up to now is 51.5 secs Computing kpt #: 46 total cpu time spent up to now is 51.8 secs Computing kpt #: 47 total cpu time spent up to now is 52.1 secs Computing kpt #: 48 total cpu time spent up to now is 52.4 secs Computing kpt #: 49 total cpu time spent up to now is 52.7 secs Computing kpt #: 50 total cpu time spent up to now is 53.0 secs Computing kpt #: 51 total cpu time spent up to now is 53.3 secs Computing kpt #: 52 total cpu time spent up to now is 53.5 secs Computing kpt #: 53 total cpu time spent up to now is 53.8 secs Computing kpt #: 54 total cpu time spent up to now is 54.1 secs Computing kpt #: 55 total cpu time spent up to now is 54.3 secs Computing kpt #: 56 total cpu time spent up to now is 54.6 secs Computing kpt #: 57 total cpu time spent up to now is 54.9 secs Computing kpt #: 58 total cpu time spent up to now is 55.1 secs Computing kpt #: 59 total cpu time spent up to now is 55.4 secs Computing kpt #: 60 total cpu time spent up to now is 55.7 secs Computing kpt #: 61 total cpu time spent up to now is 55.9 secs Computing kpt #: 62 total cpu time spent up to now is 56.2 secs Computing kpt #: 63 total cpu time spent up to now is 56.5 secs Computing kpt #: 64 total cpu time spent up to now is 56.8 secs Computing kpt #: 65 total cpu time spent up to now is 57.1 secs Computing kpt #: 66 total cpu time spent up to now is 57.4 secs Computing kpt #: 67 total cpu time spent up to now is 57.7 secs Computing kpt #: 68 total cpu time spent up to now is 58.2 secs Computing kpt #: 69 total cpu time spent up to now is 58.5 secs Computing kpt #: 70 total cpu time spent up to now is 58.8 secs Computing kpt #: 71 total cpu time spent up to now is 59.1 secs Computing kpt #: 72 total cpu time spent up to now is 59.5 secs Computing kpt #: 73 total cpu time spent up to now is 59.8 secs Computing kpt #: 74 total cpu time spent up to now is 60.1 secs Computing kpt #: 75 total cpu time spent up to now is 60.4 secs Computing kpt #: 76 total cpu time spent up to now is 60.7 secs Computing kpt #: 77 total cpu time spent up to now is 61.0 secs Computing kpt #: 78 total cpu time spent up to now is 61.3 secs Computing kpt #: 79 total cpu time spent up to now is 61.6 secs Computing kpt #: 80 total cpu time spent up to now is 61.9 secs Computing kpt #: 81 total cpu time spent up to now is 62.2 secs Computing kpt #: 82 total cpu time spent up to now is 62.5 secs Computing kpt #: 83 total cpu time spent up to now is 62.8 secs Computing kpt #: 84 total cpu time spent up to now is 63.1 secs Computing kpt #: 85 total cpu time spent up to now is 63.5 secs Computing kpt #: 86 total cpu time spent up to now is 63.8 secs Computing kpt #: 87 total cpu time spent up to now is 64.1 secs Computing kpt #: 88 total cpu time spent up to now is 64.4 secs Computing kpt #: 89 total cpu time spent up to now is 64.8 secs Computing kpt #: 90 total cpu time spent up to now is 65.1 secs Computing kpt #: 91 total cpu time spent up to now is 65.4 secs Computing kpt #: 92 total cpu time spent up to now is 65.7 secs Computing kpt #: 93 total cpu time spent up to now is 66.0 secs Computing kpt #: 94 total cpu time spent up to now is 66.3 secs Computing kpt #: 95 total cpu time spent up to now is 66.6 secs Computing kpt #: 96 total cpu time spent up to now is 66.9 secs Computing kpt #: 97 total cpu time spent up to now is 67.2 secs Computing kpt #: 98 total cpu time spent up to now is 67.4 secs Computing kpt #: 99 total cpu time spent up to now is 67.7 secs Computing kpt #: 100 total cpu time spent up to now is 68.0 secs Computing kpt #: 101 total cpu time spent up to now is 68.3 secs Computing kpt #: 102 total cpu time spent up to now is 68.6 secs Computing kpt #: 103 total cpu time spent up to now is 68.9 secs Computing kpt #: 104 total cpu time spent up to now is 69.1 secs Computing kpt #: 105 total cpu time spent up to now is 69.4 secs Computing kpt #: 106 total cpu time spent up to now is 69.7 secs Computing kpt #: 107 total cpu time spent up to now is 70.0 secs Computing kpt #: 108 total cpu time spent up to now is 70.3 secs Computing kpt #: 109 total cpu time spent up to now is 70.6 secs Computing kpt #: 110 total cpu time spent up to now is 70.9 secs Computing kpt #: 111 total cpu time spent up to now is 71.2 secs Computing kpt #: 112 total cpu time spent up to now is 71.5 secs Computing kpt #: 113 total cpu time spent up to now is 71.8 secs Computing kpt #: 114 total cpu time spent up to now is 72.1 secs Computing kpt #: 115 total cpu time spent up to now is 72.4 secs Computing kpt #: 116 total cpu time spent up to now is 72.7 secs Computing kpt #: 117 total cpu time spent up to now is 73.0 secs Computing kpt #: 118 total cpu time spent up to now is 73.3 secs Computing kpt #: 119 total cpu time spent up to now is 73.6 secs Computing kpt #: 120 total cpu time spent up to now is 73.8 secs Computing kpt #: 121 total cpu time spent up to now is 74.1 secs Computing kpt #: 122 total cpu time spent up to now is 74.4 secs Computing kpt #: 123 total cpu time spent up to now is 74.7 secs Computing kpt #: 124 total cpu time spent up to now is 75.0 secs Computing kpt #: 125 total cpu time spent up to now is 75.3 secs Computing kpt #: 126 total cpu time spent up to now is 75.7 secs Computing kpt #: 127 total cpu time spent up to now is 75.9 secs Computing kpt #: 128 total cpu time spent up to now is 76.2 secs Computing kpt #: 129 total cpu time spent up to now is 76.6 secs Computing kpt #: 130 total cpu time spent up to now is 76.9 secs Computing kpt #: 131 total cpu time spent up to now is 77.2 secs Computing kpt #: 132 total cpu time spent up to now is 77.5 secs Computing kpt #: 133 total cpu time spent up to now is 77.8 secs Computing kpt #: 134 total cpu time spent up to now is 78.2 secs Computing kpt #: 135 total cpu time spent up to now is 78.5 secs Computing kpt #: 136 total cpu time spent up to now is 78.8 secs Computing kpt #: 137 total cpu time spent up to now is 79.1 secs Computing kpt #: 138 total cpu time spent up to now is 79.4 secs Computing kpt #: 139 total cpu time spent up to now is 79.7 secs Computing kpt #: 140 total cpu time spent up to now is 80.0 secs Computing kpt #: 141 total cpu time spent up to now is 80.3 secs Computing kpt #: 142 total cpu time spent up to now is 80.6 secs Computing kpt #: 143 total cpu time spent up to now is 80.8 secs Computing kpt #: 144 total cpu time spent up to now is 81.2 secs Computing kpt #: 145 total cpu time spent up to now is 81.5 secs Computing kpt #: 146 total cpu time spent up to now is 81.8 secs Computing kpt #: 147 total cpu time spent up to now is 82.1 secs Computing kpt #: 148 total cpu time spent up to now is 82.5 secs Computing kpt #: 149 total cpu time spent up to now is 82.8 secs Computing kpt #: 150 total cpu time spent up to now is 83.1 secs Computing kpt #: 151 total cpu time spent up to now is 83.4 secs Computing kpt #: 152 total cpu time spent up to now is 83.7 secs Computing kpt #: 153 total cpu time spent up to now is 84.0 secs Computing kpt #: 154 total cpu time spent up to now is 84.3 secs Computing kpt #: 155 total cpu time spent up to now is 84.6 secs Computing kpt #: 156 total cpu time spent up to now is 84.9 secs Computing kpt #: 157 total cpu time spent up to now is 85.3 secs Computing kpt #: 158 total cpu time spent up to now is 85.6 secs Computing kpt #: 159 total cpu time spent up to now is 85.8 secs Computing kpt #: 160 total cpu time spent up to now is 86.1 secs Computing kpt #: 161 total cpu time spent up to now is 86.4 secs Computing kpt #: 162 total cpu time spent up to now is 86.7 secs Computing kpt #: 163 total cpu time spent up to now is 87.1 secs Computing kpt #: 164 total cpu time spent up to now is 87.4 secs Computing kpt #: 165 total cpu time spent up to now is 87.8 secs Computing kpt #: 166 total cpu time spent up to now is 88.1 secs Computing kpt #: 167 total cpu time spent up to now is 88.5 secs Computing kpt #: 168 total cpu time spent up to now is 88.8 secs Computing kpt #: 169 total cpu time spent up to now is 89.1 secs Computing kpt #: 170 total cpu time spent up to now is 89.4 secs Computing kpt #: 171 total cpu time spent up to now is 89.8 secs Computing kpt #: 172 total cpu time spent up to now is 90.1 secs Computing kpt #: 173 total cpu time spent up to now is 90.4 secs Computing kpt #: 174 total cpu time spent up to now is 90.7 secs Computing kpt #: 175 total cpu time spent up to now is 91.0 secs Computing kpt #: 176 total cpu time spent up to now is 91.3 secs Computing kpt #: 177 total cpu time spent up to now is 91.7 secs Computing kpt #: 178 total cpu time spent up to now is 92.0 secs Computing kpt #: 179 total cpu time spent up to now is 92.3 secs Computing kpt #: 180 total cpu time spent up to now is 92.5 secs Computing kpt #: 181 total cpu time spent up to now is 92.8 secs Computing kpt #: 182 total cpu time spent up to now is 93.2 secs Computing kpt #: 183 total cpu time spent up to now is 93.5 secs Computing kpt #: 184 total cpu time spent up to now is 93.8 secs Computing kpt #: 185 total cpu time spent up to now is 94.1 secs Computing kpt #: 186 total cpu time spent up to now is 94.4 secs Computing kpt #: 187 total cpu time spent up to now is 94.7 secs Computing kpt #: 188 total cpu time spent up to now is 95.0 secs Computing kpt #: 189 total cpu time spent up to now is 95.2 secs Computing kpt #: 190 total cpu time spent up to now is 95.5 secs Computing kpt #: 191 total cpu time spent up to now is 95.8 secs Computing kpt #: 192 total cpu time spent up to now is 96.0 secs Computing kpt #: 193 total cpu time spent up to now is 96.3 secs Computing kpt #: 194 total cpu time spent up to now is 96.5 secs Computing kpt #: 195 total cpu time spent up to now is 96.7 secs Computing kpt #: 196 total cpu time spent up to now is 97.0 secs Computing kpt #: 197 total cpu time spent up to now is 97.2 secs Computing kpt #: 198 total cpu time spent up to now is 97.4 secs Computing kpt #: 199 total cpu time spent up to now is 97.6 secs Computing kpt #: 200 total cpu time spent up to now is 97.9 secs Computing kpt #: 201 total cpu time spent up to now is 98.1 secs Computing kpt #: 202 total cpu time spent up to now is 98.3 secs Computing kpt #: 203 total cpu time spent up to now is 98.6 secs Computing kpt #: 204 total cpu time spent up to now is 98.8 secs Computing kpt #: 205 total cpu time spent up to now is 99.0 secs Computing kpt #: 206 total cpu time spent up to now is 99.3 secs Computing kpt #: 207 total cpu time spent up to now is 99.6 secs Computing kpt #: 208 total cpu time spent up to now is 99.8 secs Computing kpt #: 209 total cpu time spent up to now is 100.1 secs Computing kpt #: 210 total cpu time spent up to now is 100.3 secs Computing kpt #: 211 total cpu time spent up to now is 100.6 secs Computing kpt #: 212 total cpu time spent up to now is 100.9 secs Computing kpt #: 213 total cpu time spent up to now is 101.2 secs Computing kpt #: 214 total cpu time spent up to now is 101.5 secs Computing kpt #: 215 total cpu time spent up to now is 101.8 secs Computing kpt #: 216 total cpu time spent up to now is 102.0 secs Computing kpt #: 217 total cpu time spent up to now is 102.3 secs Computing kpt #: 218 total cpu time spent up to now is 102.6 secs Computing kpt #: 219 total cpu time spent up to now is 102.9 secs Computing kpt #: 220 total cpu time spent up to now is 103.1 secs Computing kpt #: 221 total cpu time spent up to now is 103.4 secs Computing kpt #: 222 total cpu time spent up to now is 103.6 secs Computing kpt #: 223 total cpu time spent up to now is 103.9 secs Computing kpt #: 224 total cpu time spent up to now is 104.2 secs Computing kpt #: 225 total cpu time spent up to now is 104.4 secs Computing kpt #: 226 total cpu time spent up to now is 104.7 secs Computing kpt #: 227 total cpu time spent up to now is 104.9 secs Computing kpt #: 228 total cpu time spent up to now is 105.2 secs Computing kpt #: 229 total cpu time spent up to now is 105.4 secs Computing kpt #: 230 total cpu time spent up to now is 105.7 secs Computing kpt #: 231 total cpu time spent up to now is 106.0 secs Computing kpt #: 232 total cpu time spent up to now is 106.3 secs Computing kpt #: 233 total cpu time spent up to now is 106.5 secs Computing kpt #: 234 total cpu time spent up to now is 106.9 secs Computing kpt #: 235 total cpu time spent up to now is 107.2 secs Computing kpt #: 236 total cpu time spent up to now is 107.5 secs Computing kpt #: 237 total cpu time spent up to now is 107.7 secs Computing kpt #: 238 total cpu time spent up to now is 107.9 secs Computing kpt #: 239 total cpu time spent up to now is 108.2 secs Computing kpt #: 240 total cpu time spent up to now is 108.4 secs Computing kpt #: 241 total cpu time spent up to now is 108.6 secs Computing kpt #: 242 total cpu time spent up to now is 108.9 secs Computing kpt #: 243 total cpu time spent up to now is 109.1 secs Computing kpt #: 244 total cpu time spent up to now is 109.3 secs Computing kpt #: 245 total cpu time spent up to now is 109.5 secs Computing kpt #: 246 total cpu time spent up to now is 109.8 secs Computing kpt #: 247 total cpu time spent up to now is 110.0 secs Computing kpt #: 248 total cpu time spent up to now is 110.2 secs Computing kpt #: 249 total cpu time spent up to now is 110.4 secs Computing kpt #: 250 total cpu time spent up to now is 110.6 secs Computing kpt #: 251 total cpu time spent up to now is 110.9 secs Computing kpt #: 252 total cpu time spent up to now is 111.1 secs Computing kpt #: 253 total cpu time spent up to now is 111.4 secs Computing kpt #: 254 total cpu time spent up to now is 111.7 secs Computing kpt #: 255 total cpu time spent up to now is 111.9 secs Computing kpt #: 256 total cpu time spent up to now is 112.2 secs Computing kpt #: 257 total cpu time spent up to now is 112.5 secs Computing kpt #: 258 total cpu time spent up to now is 112.8 secs Computing kpt #: 259 total cpu time spent up to now is 113.1 secs Computing kpt #: 260 total cpu time spent up to now is 113.4 secs Computing kpt #: 261 total cpu time spent up to now is 113.6 secs Computing kpt #: 262 total cpu time spent up to now is 113.9 secs Computing kpt #: 263 total cpu time spent up to now is 114.1 secs Computing kpt #: 264 total cpu time spent up to now is 114.4 secs Computing kpt #: 265 total cpu time spent up to now is 114.6 secs Computing kpt #: 266 total cpu time spent up to now is 114.9 secs Computing kpt #: 267 total cpu time spent up to now is 115.1 secs Computing kpt #: 268 total cpu time spent up to now is 115.4 secs Computing kpt #: 269 total cpu time spent up to now is 115.6 secs Computing kpt #: 270 total cpu time spent up to now is 115.9 secs Computing kpt #: 271 total cpu time spent up to now is 116.2 secs Computing kpt #: 272 total cpu time spent up to now is 116.5 secs Computing kpt #: 273 total cpu time spent up to now is 116.8 secs Computing kpt #: 274 total cpu time spent up to now is 117.1 secs Computing kpt #: 275 total cpu time spent up to now is 117.4 secs Computing kpt #: 276 total cpu time spent up to now is 117.7 secs Computing kpt #: 277 total cpu time spent up to now is 118.0 secs Computing kpt #: 278 total cpu time spent up to now is 118.3 secs Computing kpt #: 279 total cpu time spent up to now is 118.6 secs Computing kpt #: 280 total cpu time spent up to now is 118.9 secs Computing kpt #: 281 total cpu time spent up to now is 119.1 secs Computing kpt #: 282 total cpu time spent up to now is 119.4 secs Computing kpt #: 283 total cpu time spent up to now is 119.7 secs Computing kpt #: 284 total cpu time spent up to now is 120.1 secs Computing kpt #: 285 total cpu time spent up to now is 120.3 secs Computing kpt #: 286 total cpu time spent up to now is 120.6 secs Computing kpt #: 287 total cpu time spent up to now is 120.9 secs Computing kpt #: 288 total cpu time spent up to now is 121.2 secs Computing kpt #: 289 total cpu time spent up to now is 121.5 secs Computing kpt #: 290 total cpu time spent up to now is 121.8 secs Computing kpt #: 291 total cpu time spent up to now is 122.1 secs Computing kpt #: 292 total cpu time spent up to now is 122.4 secs Computing kpt #: 293 total cpu time spent up to now is 122.7 secs Computing kpt #: 294 total cpu time spent up to now is 123.0 secs Computing kpt #: 295 total cpu time spent up to now is 123.3 secs Computing kpt #: 296 total cpu time spent up to now is 123.7 secs Computing kpt #: 297 total cpu time spent up to now is 124.0 secs Computing kpt #: 298 total cpu time spent up to now is 124.4 secs Computing kpt #: 299 total cpu time spent up to now is 124.8 secs Computing kpt #: 300 total cpu time spent up to now is 125.1 secs Computing kpt #: 301 total cpu time spent up to now is 125.6 secs Computing kpt #: 302 total cpu time spent up to now is 126.0 secs Computing kpt #: 303 total cpu time spent up to now is 126.3 secs Computing kpt #: 304 total cpu time spent up to now is 126.6 secs Computing kpt #: 305 total cpu time spent up to now is 126.9 secs Computing kpt #: 306 total cpu time spent up to now is 127.2 secs Computing kpt #: 307 total cpu time spent up to now is 127.5 secs Computing kpt #: 308 total cpu time spent up to now is 127.8 secs Computing kpt #: 309 total cpu time spent up to now is 128.1 secs Computing kpt #: 310 total cpu time spent up to now is 128.3 secs Computing kpt #: 311 total cpu time spent up to now is 128.6 secs Computing kpt #: 312 total cpu time spent up to now is 128.9 secs Computing kpt #: 313 total cpu time spent up to now is 129.2 secs Computing kpt #: 314 total cpu time spent up to now is 129.7 secs Computing kpt #: 315 total cpu time spent up to now is 130.1 secs Computing kpt #: 316 total cpu time spent up to now is 130.4 secs Computing kpt #: 317 total cpu time spent up to now is 130.7 secs Computing kpt #: 318 total cpu time spent up to now is 131.0 secs Computing kpt #: 319 total cpu time spent up to now is 131.3 secs Computing kpt #: 320 total cpu time spent up to now is 131.5 secs Computing kpt #: 321 total cpu time spent up to now is 131.8 secs Computing kpt #: 322 total cpu time spent up to now is 132.1 secs Computing kpt #: 323 total cpu time spent up to now is 132.4 secs Computing kpt #: 324 total cpu time spent up to now is 132.6 secs Computing kpt #: 325 total cpu time spent up to now is 132.9 secs Computing kpt #: 326 total cpu time spent up to now is 133.2 secs Computing kpt #: 327 total cpu time spent up to now is 133.5 secs Computing kpt #: 328 total cpu time spent up to now is 133.8 secs Computing kpt #: 329 total cpu time spent up to now is 134.1 secs Computing kpt #: 330 total cpu time spent up to now is 134.4 secs Computing kpt #: 331 total cpu time spent up to now is 134.8 secs Computing kpt #: 332 total cpu time spent up to now is 135.2 secs Computing kpt #: 333 total cpu time spent up to now is 135.5 secs Computing kpt #: 334 total cpu time spent up to now is 135.8 secs Computing kpt #: 335 total cpu time spent up to now is 136.1 secs Computing kpt #: 336 total cpu time spent up to now is 136.4 secs Computing kpt #: 337 total cpu time spent up to now is 136.8 secs Computing kpt #: 338 total cpu time spent up to now is 137.1 secs Computing kpt #: 339 total cpu time spent up to now is 137.4 secs Computing kpt #: 340 total cpu time spent up to now is 137.6 secs Computing kpt #: 341 total cpu time spent up to now is 137.9 secs Computing kpt #: 342 total cpu time spent up to now is 138.2 secs Computing kpt #: 343 total cpu time spent up to now is 138.5 secs Computing kpt #: 344 total cpu time spent up to now is 138.8 secs Computing kpt #: 345 total cpu time spent up to now is 139.1 secs Computing kpt #: 346 total cpu time spent up to now is 139.4 secs Computing kpt #: 347 total cpu time spent up to now is 139.7 secs Computing kpt #: 348 total cpu time spent up to now is 140.0 secs Computing kpt #: 349 total cpu time spent up to now is 140.2 secs Computing kpt #: 350 total cpu time spent up to now is 140.5 secs Computing kpt #: 351 total cpu time spent up to now is 141.0 secs Computing kpt #: 352 total cpu time spent up to now is 141.2 secs Computing kpt #: 353 total cpu time spent up to now is 141.6 secs Computing kpt #: 354 total cpu time spent up to now is 142.0 secs Computing kpt #: 355 total cpu time spent up to now is 142.3 secs Computing kpt #: 356 total cpu time spent up to now is 142.6 secs Computing kpt #: 357 total cpu time spent up to now is 142.9 secs Computing kpt #: 358 total cpu time spent up to now is 143.1 secs Computing kpt #: 359 total cpu time spent up to now is 143.4 secs Computing kpt #: 360 total cpu time spent up to now is 143.6 secs Computing kpt #: 361 total cpu time spent up to now is 143.9 secs Computing kpt #: 362 total cpu time spent up to now is 144.1 secs Computing kpt #: 363 total cpu time spent up to now is 144.4 secs Computing kpt #: 364 total cpu time spent up to now is 144.6 secs Computing kpt #: 365 total cpu time spent up to now is 144.8 secs Computing kpt #: 366 total cpu time spent up to now is 145.1 secs Computing kpt #: 367 total cpu time spent up to now is 145.3 secs Computing kpt #: 368 total cpu time spent up to now is 145.5 secs Computing kpt #: 369 total cpu time spent up to now is 145.7 secs Computing kpt #: 370 total cpu time spent up to now is 145.9 secs Computing kpt #: 371 total cpu time spent up to now is 146.2 secs Computing kpt #: 372 total cpu time spent up to now is 146.4 secs Computing kpt #: 373 total cpu time spent up to now is 146.8 secs Computing kpt #: 374 total cpu time spent up to now is 147.0 secs Computing kpt #: 375 total cpu time spent up to now is 147.2 secs Computing kpt #: 376 total cpu time spent up to now is 147.5 secs Computing kpt #: 377 total cpu time spent up to now is 147.7 secs Computing kpt #: 378 total cpu time spent up to now is 148.0 secs Computing kpt #: 379 total cpu time spent up to now is 148.2 secs Computing kpt #: 380 total cpu time spent up to now is 148.4 secs Computing kpt #: 381 total cpu time spent up to now is 148.7 secs Computing kpt #: 382 total cpu time spent up to now is 149.0 secs Computing kpt #: 383 total cpu time spent up to now is 149.2 secs Computing kpt #: 384 total cpu time spent up to now is 149.4 secs Computing kpt #: 385 total cpu time spent up to now is 149.7 secs Computing kpt #: 386 total cpu time spent up to now is 149.9 secs Computing kpt #: 387 total cpu time spent up to now is 150.1 secs Computing kpt #: 388 total cpu time spent up to now is 150.4 secs Computing kpt #: 389 total cpu time spent up to now is 150.6 secs Computing kpt #: 390 total cpu time spent up to now is 150.9 secs Computing kpt #: 391 total cpu time spent up to now is 151.2 secs Computing kpt #: 392 total cpu time spent up to now is 151.4 secs Computing kpt #: 393 total cpu time spent up to now is 151.7 secs Computing kpt #: 394 total cpu time spent up to now is 152.0 secs Computing kpt #: 395 total cpu time spent up to now is 152.2 secs Computing kpt #: 396 total cpu time spent up to now is 152.5 secs Computing kpt #: 397 total cpu time spent up to now is 152.8 secs Computing kpt #: 398 total cpu time spent up to now is 153.0 secs Computing kpt #: 399 total cpu time spent up to now is 153.5 secs Computing kpt #: 400 total cpu time spent up to now is 153.8 secs Computing kpt #: 401 total cpu time spent up to now is 154.1 secs Computing kpt #: 402 total cpu time spent up to now is 154.4 secs Computing kpt #: 403 total cpu time spent up to now is 154.7 secs Computing kpt #: 404 total cpu time spent up to now is 155.0 secs Computing kpt #: 405 total cpu time spent up to now is 155.3 secs Computing kpt #: 406 total cpu time spent up to now is 155.6 secs Computing kpt #: 407 total cpu time spent up to now is 155.9 secs Computing kpt #: 408 total cpu time spent up to now is 156.1 secs Computing kpt #: 409 total cpu time spent up to now is 156.4 secs Computing kpt #: 410 total cpu time spent up to now is 156.7 secs Computing kpt #: 411 total cpu time spent up to now is 157.0 secs Computing kpt #: 412 total cpu time spent up to now is 157.2 secs Computing kpt #: 413 total cpu time spent up to now is 157.5 secs Computing kpt #: 414 total cpu time spent up to now is 157.8 secs Computing kpt #: 415 total cpu time spent up to now is 158.1 secs Computing kpt #: 416 total cpu time spent up to now is 158.4 secs Computing kpt #: 417 total cpu time spent up to now is 158.6 secs Computing kpt #: 418 total cpu time spent up to now is 158.9 secs Computing kpt #: 419 total cpu time spent up to now is 159.2 secs Computing kpt #: 420 total cpu time spent up to now is 159.5 secs Computing kpt #: 421 total cpu time spent up to now is 159.8 secs Computing kpt #: 422 total cpu time spent up to now is 160.1 secs Computing kpt #: 423 total cpu time spent up to now is 160.4 secs Computing kpt #: 424 total cpu time spent up to now is 160.8 secs Computing kpt #: 425 total cpu time spent up to now is 161.1 secs Computing kpt #: 426 total cpu time spent up to now is 161.3 secs Computing kpt #: 427 total cpu time spent up to now is 161.6 secs Computing kpt #: 428 total cpu time spent up to now is 161.9 secs Computing kpt #: 429 total cpu time spent up to now is 162.2 secs Computing kpt #: 430 total cpu time spent up to now is 162.5 secs Computing kpt #: 431 total cpu time spent up to now is 162.8 secs Computing kpt #: 432 total cpu time spent up to now is 163.1 secs Computing kpt #: 433 total cpu time spent up to now is 163.4 secs Computing kpt #: 434 total cpu time spent up to now is 163.7 secs Computing kpt #: 435 total cpu time spent up to now is 164.0 secs Computing kpt #: 436 total cpu time spent up to now is 164.3 secs Computing kpt #: 437 total cpu time spent up to now is 164.6 secs Computing kpt #: 438 total cpu time spent up to now is 164.9 secs Computing kpt #: 439 total cpu time spent up to now is 165.2 secs Computing kpt #: 440 total cpu time spent up to now is 165.5 secs Computing kpt #: 441 total cpu time spent up to now is 165.9 secs ethr = 7.14E-11, avg # of iterations = 25.5 total cpu time spent up to now is 166.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 821 PWs) bands (ev): -1.3822 -1.3822 5.3397 5.3397 5.3397 5.3397 5.8701 5.8701 8.9151 8.9151 8.9151 8.9151 15.5789 15.5789 17.1802 17.1802 17.1802 17.1802 17.5028 17.5028 23.4283 23.4283 k = 0.0075-0.0043 0.0061 ( 821 PWs) bands (ev): -1.3811 -1.3811 5.3372 5.3372 5.3426 5.3426 5.8703 5.8703 8.9087 8.9087 8.9209 8.9209 15.5812 15.5812 17.1714 17.1714 17.1851 17.1851 17.5014 17.5014 23.4275 23.4275 k = 0.0149-0.0086 0.0122 ( 829 PWs) bands (ev): -1.3777 -1.3777 5.3348 5.3348 5.3462 5.3462 5.8708 5.8708 8.9015 8.9015 8.9263 8.9263 15.5878 15.5878 17.1583 17.1583 17.1862 17.1862 17.4971 17.4971 23.4249 23.4249 k = 0.0224-0.0129 0.0183 ( 833 PWs) bands (ev): -1.3720 -1.3720 5.3321 5.3321 5.3507 5.3507 5.8719 5.8719 8.8935 8.8935 8.9315 8.9315 15.5988 15.5988 17.1407 17.1407 17.1840 17.1840 17.4901 17.4901 23.4205 23.4205 k = 0.0299-0.0172 0.0244 ( 825 PWs) bands (ev): -1.3640 -1.3640 5.3291 5.3291 5.3564 5.3564 5.8735 5.8735 8.8843 8.8843 8.9367 8.9367 15.6142 15.6142 17.1189 17.1189 17.1790 17.1790 17.4807 17.4807 23.4144 23.4144 k = 0.0373-0.0215 0.0305 ( 817 PWs) bands (ev): -1.3538 -1.3538 5.3255 5.3255 5.3634 5.3634 5.8758 5.8758 8.8739 8.8739 8.9420 8.9420 15.6338 15.6338 17.0922 17.0922 17.1710 17.1710 17.4686 17.4686 23.4065 23.4065 k = 0.0448-0.0259 0.0366 ( 825 PWs) bands (ev): -1.3414 -1.3414 5.3210 5.3210 5.3716 5.3716 5.8787 5.8787 8.8622 8.8622 8.9476 8.9476 15.6574 15.6574 17.0603 17.0603 17.1595 17.1595 17.4535 17.4535 23.3966 23.3966 k = 0.0522-0.0302 0.0427 ( 825 PWs) bands (ev): -1.3267 -1.3267 5.3157 5.3157 5.3813 5.3813 5.8826 5.8826 8.8491 8.8491 8.9535 8.9535 15.6849 15.6849 17.0236 17.0236 17.1451 17.1451 17.4361 17.4361 23.3847 23.3847 k = 0.0597-0.0345 0.0487 ( 817 PWs) bands (ev): -1.3098 -1.3098 5.3093 5.3093 5.3923 5.3923 5.8877 5.8877 8.8347 8.8347 8.9597 8.9597 15.7161 15.7161 16.9822 16.9822 17.1278 17.1278 17.4165 17.4165 23.3706 23.3706 k = 0.0672-0.0388 0.0548 ( 817 PWs) bands (ev): -1.2908 -1.2908 5.3017 5.3017 5.4047 5.4047 5.8939 5.8939 8.8189 8.8189 8.9665 8.9665 15.7506 15.7506 16.9358 16.9358 17.1071 17.1071 17.3946 17.3946 23.3541 23.3541 k = 0.0746-0.0431 0.0609 ( 817 PWs) bands (ev): -1.2697 -1.2697 5.2929 5.2929 5.4186 5.4186 5.9014 5.9014 8.8017 8.8017 8.9737 8.9737 15.7881 15.7881 16.8845 16.8845 17.0830 17.0830 17.3708 17.3708 23.3349 23.3349 k = 0.0821-0.0474 0.0670 ( 817 PWs) bands (ev): -1.2464 -1.2464 5.2828 5.2828 5.4338 5.4338 5.9105 5.9105 8.7832 8.7832 8.9815 8.9815 15.8281 15.8281 16.8286 16.8286 17.0555 17.0555 17.3454 17.3454 23.3128 23.3128 k = 0.0896-0.0517 0.0731 ( 817 PWs) bands (ev): -1.2211 -1.2211 5.2714 5.2714 5.4505 5.4505 5.9213 5.9213 8.7634 8.7634 8.9899 8.9899 15.8699 15.8699 16.7681 16.7681 17.0243 17.0243 17.3189 17.3189 23.2876 23.2876 k = 0.0970-0.0560 0.0792 ( 817 PWs) bands (ev): -1.1937 -1.1937 5.2586 5.2586 5.4686 5.4686 5.9337 5.9337 8.7423 8.7423 8.9988 8.9988 15.9128 15.9128 16.7034 16.7034 16.9894 16.9894 17.2916 17.2916 23.2589 23.2589 k = 0.1045-0.0603 0.0853 ( 817 PWs) bands (ev): -1.1643 -1.1643 5.2444 5.2444 5.4881 5.4881 5.9480 5.9480 8.7202 8.7202 9.0083 9.0083 15.9557 15.9557 16.6346 16.6346 16.9508 16.9508 17.2643 17.2643 23.2266 23.2266 k = 0.1119-0.0646 0.0914 ( 817 PWs) bands (ev): -1.1331 -1.1331 5.2290 5.2290 5.5090 5.5090 5.9641 5.9641 8.6970 8.6970 9.0183 9.0183 15.9971 15.9971 16.5623 16.5623 16.9087 16.9087 17.2376 17.2376 23.1905 23.1905 k = 0.1194-0.0689 0.0975 ( 813 PWs) bands (ev): -1.0999 -1.0999 5.2124 5.2124 5.5313 5.5313 5.9821 5.9821 8.6728 8.6728 9.0290 9.0290 16.0349 16.0349 16.4871 16.4871 16.8633 16.8633 17.2128 17.2128 23.1507 23.1507 k = 0.1269-0.0732 0.1036 ( 813 PWs) bands (ev): -1.0649 -1.0649 5.1946 5.1946 5.5549 5.5549 6.0020 6.0020 8.6478 8.6478 9.0402 9.0402 16.0656 16.0656 16.4104 16.4104 16.8148 16.8148 17.1911 17.1911 23.1074 23.1074 k = 0.1343-0.0776 0.1097 ( 813 PWs) bands (ev): -1.0282 -1.0282 5.1758 5.1758 5.5800 5.5800 6.0238 6.0238 8.6220 8.6220 9.0519 9.0519 16.0839 16.0839 16.3353 16.3353 16.7639 16.7639 17.1743 17.1743 23.0609 23.0609 k = 0.1418-0.0819 0.1158 ( 813 PWs) bands (ev): -0.9897 -0.9897 5.1560 5.1560 5.6065 5.6065 6.0475 6.0475 8.5956 8.5956 9.0642 9.0642 16.0798 16.0798 16.2689 16.2689 16.7108 16.7108 17.1648 17.1648 23.0117 23.0117 k = 0.1493-0.0862 0.1219 ( 805 PWs) bands (ev): -0.9496 -0.9496 5.1355 5.1355 5.6343 5.6343 6.0731 6.0731 8.5687 8.5687 9.0771 9.0771 16.0412 16.0412 16.2206 16.2206 16.6560 16.6560 17.1651 17.1651 22.9606 22.9606 k = 0.1567-0.0905 0.1280 ( 805 PWs) bands (ev): -0.9080 -0.9080 5.1143 5.1143 5.6635 5.6635 6.1005 6.1005 8.5415 8.5415 9.0905 9.0905 15.9707 15.9707 16.1854 16.1854 16.5993 16.5993 17.1772 17.1772 22.9081 22.9081 k = 0.1642-0.0948 0.1341 ( 805 PWs) bands (ev): -0.8650 -0.8650 5.0926 5.0926 5.6939 5.6939 6.1297 6.1297 8.5140 8.5140 9.1043 9.1043 15.8825 15.8825 16.1483 16.1483 16.5402 16.5402 17.2027 17.2027 22.8552 22.8552 k = 0.1716-0.0991 0.1401 ( 805 PWs) bands (ev): -0.8205 -0.8205 5.0704 5.0704 5.7257 5.7257 6.1606 6.1606 8.4865 8.4865 9.1187 9.1187 15.7851 15.7851 16.1015 16.1015 16.4777 16.4777 17.2417 17.2417 22.8024 22.8024 k = 0.1791-0.1034 0.1462 ( 805 PWs) bands (ev): -0.7747 -0.7747 5.0480 5.0480 5.7588 5.7588 6.1932 6.1932 8.4590 8.4590 9.1335 9.1335 15.6821 15.6821 16.0435 16.0435 16.4110 16.4110 17.2932 17.2932 22.7506 22.7506 k = 0.1866-0.1077 0.1523 ( 813 PWs) bands (ev): -0.7278 -0.7278 5.0254 5.0254 5.7932 5.7932 6.2274 6.2274 8.4318 8.4318 9.1487 9.1487 15.5748 15.5748 15.9753 15.9753 16.3390 16.3390 17.3556 17.3556 22.7005 22.7005 k = 0.1940-0.1120 0.1584 ( 813 PWs) bands (ev): -0.6797 -0.6797 5.0029 5.0029 5.8289 5.8289 6.2633 6.2633 8.4049 8.4049 9.1643 9.1643 15.4644 15.4644 15.8985 15.8985 16.2615 16.2615 17.4273 17.4273 22.6526 22.6526 k = 0.2015-0.1163 0.1645 ( 813 PWs) bands (ev): -0.6307 -0.6307 4.9804 4.9804 5.8657 5.8657 6.3008 6.3008 8.3786 8.3786 9.1803 9.1803 15.3512 15.3512 15.8146 15.8146 16.1781 16.1781 17.5067 17.5067 22.6074 22.6074 k = 0.2090-0.1206 0.1706 ( 821 PWs) bands (ev): -0.5808 -0.5808 4.9582 4.9582 5.9038 5.9038 6.3397 6.3397 8.3530 8.3530 9.1967 9.1967 15.2355 15.2355 15.7246 15.7246 16.0889 16.0889 17.5924 17.5924 22.5654 22.5654 k = 0.2164-0.1249 0.1767 ( 821 PWs) bands (ev): -0.5300 -0.5300 4.9363 4.9363 5.9431 5.9431 6.3801 6.3801 8.3283 8.3283 9.2133 9.2133 15.1177 15.1177 15.6298 15.6298 15.9940 15.9940 17.6833 17.6833 22.5269 22.5269 k = 0.2239-0.1293 0.1828 ( 817 PWs) bands (ev): -0.4787 -0.4787 4.9149 4.9149 5.9835 5.9835 6.4218 6.4218 8.3047 8.3047 9.2303 9.2303 14.9981 14.9981 15.5308 15.5308 15.8938 15.8938 17.7786 17.7786 22.4922 22.4922 k = 0.2313-0.1336 0.1889 ( 817 PWs) bands (ev): -0.4268 -0.4268 4.8940 4.8940 6.0251 6.0251 6.4649 6.4649 8.2824 8.2824 9.2475 9.2475 14.8767 14.8767 15.4281 15.4281 15.7884 15.7884 17.8774 17.8774 22.4614 22.4614 k = 0.2388-0.1379 0.1950 ( 817 PWs) bands (ev): -0.3745 -0.3745 4.8737 4.8737 6.0677 6.0677 6.5093 6.5093 8.2614 8.2614 9.2650 9.2650 14.7539 14.7539 15.3223 15.3223 15.6783 15.6783 17.9793 17.9793 22.4347 22.4347 k = 0.2463-0.1422 0.2011 ( 817 PWs) bands (ev): -0.3219 -0.3219 4.8542 4.8542 6.1114 6.1114 6.5548 6.5548 8.2421 8.2421 9.2826 9.2826 14.6298 14.6298 15.2138 15.2138 15.5638 15.5638 18.0837 18.0837 22.4122 22.4122 k = 0.2537-0.1465 0.2072 ( 817 PWs) bands (ev): -0.2692 -0.2692 4.8355 4.8355 6.1561 6.1561 6.6015 6.6015 8.2246 8.2246 9.3004 9.3004 14.5046 14.5046 15.1028 15.1028 15.4453 15.4453 18.1902 18.1902 22.3937 22.3937 k = 0.2612-0.1508 0.2133 ( 817 PWs) bands (ev): -0.2165 -0.2165 4.8176 4.8176 6.2018 6.2018 6.6492 6.6492 8.2091 8.2091 9.3184 9.3184 14.3784 14.3784 14.9896 14.9896 15.3233 15.3233 18.2985 18.2985 22.3793 22.3793 k = 0.2687-0.1551 0.2194 ( 817 PWs) bands (ev): -0.1639 -0.1639 4.8007 4.8007 6.2484 6.2484 6.6979 6.6979 8.1957 8.1957 9.3364 9.3364 14.2514 14.2514 14.8746 14.8746 15.1983 15.1983 18.4081 18.4081 22.3688 22.3688 k = 0.2761-0.1594 0.2255 ( 817 PWs) bands (ev): -0.1116 -0.1116 4.7847 4.7847 6.2959 6.2959 6.7475 6.7475 8.1847 8.1847 9.3545 9.3545 14.1238 14.1238 14.7578 14.7578 15.0708 15.0708 18.5189 18.5189 22.3620 22.3620 k = 0.2836-0.1637 0.2315 ( 817 PWs) bands (ev): -0.0598 -0.0598 4.7697 4.7697 6.3442 6.3442 6.7978 6.7978 8.1763 8.1763 9.3726 9.3726 13.9956 13.9956 14.6395 14.6395 14.9413 14.9413 18.6305 18.6305 22.3589 22.3589 k = 0.2910-0.1680 0.2376 ( 817 PWs) bands (ev): -0.0084 -0.0084 4.7558 4.7558 6.3934 6.3934 6.8488 6.8488 8.1705 8.1705 9.3907 9.3907 13.8670 13.8670 14.5199 14.5199 14.8105 14.8105 18.7428 18.7428 22.3592 22.3592 k = 0.2985-0.1723 0.2437 ( 813 PWs) bands (ev): 0.0422 0.0422 4.7429 4.7429 6.4433 6.4433 6.9004 6.9004 8.1676 8.1676 9.4087 9.4087 13.7380 13.7380 14.3990 14.3990 14.6789 14.6789 18.8555 18.8555 22.3627 22.3627 k = 0.3060-0.1767 0.2498 ( 805 PWs) bands (ev): 0.0920 0.0920 4.7311 4.7311 6.4939 6.4939 6.9524 6.9524 8.1677 8.1677 9.4267 9.4267 13.6089 13.6089 14.2771 14.2771 14.5473 14.5473 18.9683 18.9683 22.3690 22.3690 k = 0.3134-0.1810 0.2559 ( 805 PWs) bands (ev): 0.1408 0.1408 4.7203 4.7203 6.5452 6.5452 7.0046 7.0046 8.1709 8.1709 9.4446 9.4446 13.4795 13.4795 14.1542 14.1542 14.4161 14.4161 19.0809 19.0809 22.3781 22.3781 k = 0.3209-0.1853 0.2620 ( 805 PWs) bands (ev): 0.1885 0.1885 4.7106 4.7106 6.5971 6.5971 7.0571 7.0571 8.1774 8.1774 9.4623 9.4623 13.3501 13.3501 14.0307 14.0307 14.2860 14.2860 19.1931 19.1931 22.3895 22.3895 k = 0.3284-0.1896 0.2681 ( 805 PWs) bands (ev): 0.2350 0.2350 4.7019 4.7019 6.6496 6.6496 7.1095 7.1095 8.1872 8.1872 9.4799 9.4799 13.2206 13.2206 13.9067 13.9067 14.1575 14.1575 19.3048 19.3048 22.4031 22.4031 k = 0.3358-0.1939 0.2742 ( 805 PWs) bands (ev): 0.2801 0.2801 4.6941 4.6941 6.7026 6.7026 7.1617 7.1617 8.2005 8.2005 9.4973 9.4973 13.0912 13.0912 13.7826 13.7826 14.0312 14.0312 19.4157 19.4157 22.4186 22.4186 k = 0.3433-0.1982 0.2803 ( 805 PWs) bands (ev): 0.3238 0.3238 4.6874 4.6874 6.7561 6.7561 7.2136 7.2136 8.2172 8.2172 9.5144 9.5144 12.9618 12.9618 13.6588 13.6588 13.9073 13.9073 19.5256 19.5256 22.4356 22.4356 k = 0.3507-0.2025 0.2864 ( 801 PWs) bands (ev): 0.3659 0.3659 4.6816 4.6816 6.8100 6.8100 7.2649 7.2649 8.2374 8.2374 9.5313 9.5313 12.8326 12.8326 13.5361 13.5361 13.7863 13.7863 19.6341 19.6341 22.4542 22.4542 k = 0.3582-0.2068 0.2925 ( 801 PWs) bands (ev): 0.4063 0.4063 4.6765 4.6765 6.8643 6.8643 7.3154 7.3154 8.2611 8.2611 9.5480 9.5480 12.7037 12.7037 13.4148 13.4148 13.6683 13.6683 19.7411 19.7411 22.4736 22.4736 k = 0.3657-0.2111 0.2986 ( 801 PWs) bands (ev): 0.4450 0.4450 4.6723 4.6723 6.9190 6.9190 7.3649 7.3649 8.2881 8.2881 9.5643 9.5643 12.5751 12.5751 13.2958 13.2958 13.5534 13.5534 19.8463 19.8463 22.4938 22.4938 k = 0.3731-0.2154 0.3047 ( 801 PWs) bands (ev): 0.4819 0.4819 4.6687 4.6687 6.9738 6.9738 7.4131 7.4131 8.3183 8.3183 9.5804 9.5804 12.4469 12.4469 13.1798 13.1798 13.4420 13.4420 19.9494 19.9494 22.5145 22.5145 k = 0.3806-0.2197 0.3108 ( 801 PWs) bands (ev): 0.5168 0.5168 4.6659 4.6659 7.0289 7.0289 7.4598 7.4598 8.3516 8.3516 9.5961 9.5961 12.3195 12.3195 13.0674 13.0674 13.3340 13.3340 20.0500 20.0500 22.5355 22.5355 k = 0.3881-0.2240 0.3168 ( 801 PWs) bands (ev): 0.5498 0.5498 4.6636 4.6636 7.0839 7.0839 7.5047 7.5047 8.3878 8.3878 9.6116 9.6116 12.1931 12.1931 12.9592 12.9592 13.2296 13.2296 20.1479 20.1479 22.5565 22.5565 k = 0.3955-0.2284 0.3229 ( 801 PWs) bands (ev): 0.5807 0.5807 4.6618 4.6618 7.1389 7.1389 7.5474 7.5474 8.4266 8.4266 9.6267 9.6267 12.0681 12.0681 12.8560 12.8560 13.1292 13.1292 20.2426 20.2426 22.5774 22.5774 k = 0.4030-0.2327 0.3290 ( 789 PWs) bands (ev): 0.6097 0.6097 4.6604 4.6604 7.1936 7.1936 7.5878 7.5878 8.4676 8.4676 9.6416 9.6416 11.9448 11.9448 12.7583 12.7583 13.0328 13.0328 20.3340 20.3340 22.5979 22.5979 k = 0.4104-0.2370 0.3351 ( 793 PWs) bands (ev): 0.6365 0.6365 4.6595 4.6595 7.2479 7.2479 7.6253 7.6253 8.5104 8.5104 9.6562 9.6562 11.8238 11.8238 12.6665 12.6665 12.9408 12.9408 20.4214 20.4214 22.6177 22.6177 k = 0.4179-0.2413 0.3412 ( 793 PWs) bands (ev): 0.6612 0.6612 4.6588 4.6588 7.3015 7.3015 7.6598 7.6598 8.5545 8.5545 9.6705 9.6705 11.7057 11.7057 12.5810 12.5810 12.8534 12.8534 20.5045 20.5045 22.6366 22.6366 k = 0.4254-0.2456 0.3473 ( 793 PWs) bands (ev): 0.6838 0.6838 4.6584 4.6584 7.3541 7.3541 7.6909 7.6909 8.5995 8.5995 9.6845 9.6845 11.5914 11.5914 12.5024 12.5024 12.7711 12.7711 20.5829 20.5829 22.6546 22.6546 k = 0.4328-0.2499 0.3534 ( 794 PWs) bands (ev): 0.7042 0.7042 4.6581 4.6581 7.4055 7.4055 7.7181 7.7181 8.6445 8.6445 9.6983 9.6983 11.4815 11.4815 12.4308 12.4308 12.6942 12.6942 20.6560 20.6560 22.6713 22.6713 k = 0.4403-0.2542 0.3595 ( 794 PWs) bands (ev): 0.7225 0.7225 4.6580 4.6580 7.4552 7.4552 7.7413 7.7413 8.6889 8.6889 9.7119 9.7119 11.3771 11.3771 12.3667 12.3667 12.6231 12.6231 20.7233 20.7233 22.6867 22.6867 k = 0.4478-0.2585 0.3656 ( 794 PWs) bands (ev): 0.7386 0.7386 4.6581 4.6581 7.5030 7.5030 7.7601 7.7601 8.7317 8.7317 9.7252 9.7252 11.2793 11.2793 12.3101 12.3101 12.5584 12.5584 20.7844 20.7844 22.7006 22.7006 k = 0.4552-0.2628 0.3717 ( 794 PWs) bands (ev): 0.7525 0.7525 4.6582 4.6582 7.5483 7.5483 7.7741 7.7741 8.7721 8.7721 9.7380 9.7380 11.1895 11.1895 12.2612 12.2612 12.5005 12.5005 20.8387 20.8387 22.7130 22.7130 k = 0.4627-0.2671 0.3778 ( 794 PWs) bands (ev): 0.7643 0.7643 4.6583 4.6583 7.5907 7.5907 7.7833 7.7833 8.8089 8.8089 9.7503 9.7503 11.1091 11.1091 12.2202 12.2202 12.4501 12.4501 20.8858 20.8858 22.7236 22.7236 k = 0.4701-0.2714 0.3839 ( 790 PWs) bands (ev): 0.7740 0.7740 4.6585 4.6585 7.6298 7.6298 7.7874 7.7874 8.8410 8.8410 9.7615 9.7615 11.0398 11.0398 12.1870 12.1870 12.4076 12.4076 20.9250 20.9250 22.7324 22.7324 k = 0.4776-0.2757 0.3900 ( 790 PWs) bands (ev): 0.7815 0.7815 4.6586 4.6586 7.6651 7.6651 7.7864 7.7864 8.8674 8.8674 9.7713 9.7713 10.9832 10.9832 12.1614 12.1614 12.3738 12.3738 20.9560 20.9560 22.7393 22.7393 k = 0.4851-0.2801 0.3961 ( 790 PWs) bands (ev): 0.7868 0.7868 4.6587 4.6587 7.6958 7.6958 7.7805 7.7805 8.8871 8.8871 9.7789 9.7789 10.9413 10.9413 12.1433 12.1433 12.3491 12.3491 20.9785 20.9785 22.7443 22.7443 k = 0.4925-0.2844 0.4022 ( 790 PWs) bands (ev): 0.7900 0.7900 4.6588 4.6588 7.7206 7.7206 7.7706 7.7706 8.8992 8.8992 9.7838 9.7838 10.9153 10.9153 12.1326 12.1326 12.3341 12.3341 20.9921 20.9921 22.7473 22.7473 k = 0.5000-0.2887 0.4082 ( 790 PWs) bands (ev): 0.7911 0.7911 4.6588 4.6588 7.7330 7.7330 7.7633 7.7633 8.9034 8.9034 9.7855 9.7855 10.9066 10.9066 12.1290 12.1290 12.3291 12.3291 20.9966 20.9966 22.7483 22.7483 k = 0.5000-0.2887 0.4082 ( 790 PWs) bands (ev): 0.7911 0.7911 4.6588 4.6588 7.7330 7.7330 7.7633 7.7633 8.9034 8.9034 9.7855 9.7855 10.9066 10.9066 12.1290 12.1290 12.3291 12.3291 20.9966 20.9966 22.7483 22.7483 k = 0.5000-0.2802 0.4143 ( 790 PWs) bands (ev): 0.7875 0.7947 4.6572 4.6630 7.6948 7.7549 7.7638 7.7763 8.8666 8.9421 9.7664 9.8018 10.8662 10.9381 12.1212 12.1361 12.2975 12.3720 20.9950 21.0010 22.7453 22.7510 k = 0.5000-0.2717 0.4203 ( 790 PWs) bands (ev): 0.7840 0.7983 4.6582 4.6698 7.6552 7.7517 7.7634 7.8114 8.8321 8.9826 9.7443 9.8153 10.8195 10.9583 12.1165 12.1405 12.2758 12.4258 20.9961 21.0080 22.7419 22.7533 k = 0.5000-0.2632 0.4263 ( 790 PWs) bands (ev): 0.7804 0.8019 4.6619 4.6792 7.6151 7.7451 7.7613 7.8465 8.8001 9.0247 9.7190 9.8263 10.7688 10.9653 12.1190 12.1419 12.2610 12.4887 20.9999 21.0178 22.7384 22.7551 k = 0.5000-0.2547 0.4323 ( 790 PWs) bands (ev): 0.7769 0.8056 4.6680 4.6913 7.5748 7.7366 7.7573 7.8796 8.7709 9.0682 9.6905 9.8348 10.7163 10.9586 12.1321 12.1407 12.2509 12.5587 21.0066 21.0302 22.7346 22.7566 k = 0.5000-0.2462 0.4383 ( 790 PWs) bands (ev): 0.7735 0.8091 4.6768 4.7060 7.5344 7.7264 7.7516 7.9099 8.7448 9.1129 9.6586 9.8409 10.6636 10.9388 12.1374 12.1564 12.2437 12.6337 21.0159 21.0453 22.7307 22.7575 k = 0.5000-0.2377 0.4443 ( 790 PWs) bands (ev): 0.7701 0.8127 4.6880 4.7234 7.4942 7.7146 7.7440 7.9367 8.7222 9.1586 9.6235 9.8447 10.6120 10.9076 12.1323 12.1897 12.2400 12.7121 21.0281 21.0630 22.7268 22.7580 k = 0.5000-0.2292 0.4503 ( 788 PWs) bands (ev): 0.7667 0.8163 4.7017 4.7433 7.4542 7.7014 7.7345 7.9592 8.7036 9.2052 9.5855 9.8461 10.5625 10.8675 12.1259 12.2157 12.2539 12.7928 21.0430 21.0833 22.7229 22.7581 k = 0.5000-0.2208 0.4563 ( 790 PWs) bands (ev): 0.7635 0.8198 4.7178 4.7658 7.4145 7.6868 7.7231 7.9763 8.6891 9.2524 9.5452 9.8451 10.5159 10.8211 12.1182 12.2165 12.3006 12.8747 21.0607 21.1061 22.7191 22.7576 k = 0.5000-0.2123 0.4623 ( 794 PWs) bands (ev): 0.7602 0.8232 4.7363 4.7909 7.3751 7.6709 7.7099 7.9872 8.6792 9.3001 9.5032 9.8414 10.4724 10.7709 12.1094 12.2113 12.3587 12.9571 21.0812 21.1314 22.7155 22.7568 k = 0.5000-0.2038 0.4683 ( 794 PWs) bands (ev): 0.7571 0.8266 4.7571 4.8186 7.3363 7.6540 7.6948 7.9911 8.6739 9.3481 9.4604 9.8351 10.4322 10.7190 12.0998 12.2047 12.4218 13.0392 21.1043 21.1592 22.7121 22.7557 k = 0.5000-0.1953 0.4743 ( 794 PWs) bands (ev): 0.7541 0.8299 4.7802 4.8488 7.2979 7.6362 7.6779 7.9875 8.6730 9.3962 9.4181 9.8260 10.3953 10.6671 12.0895 12.1972 12.4877 13.1205 21.1302 21.1893 22.7091 22.7542 k = 0.5000-0.1868 0.4803 ( 794 PWs) bands (ev): 0.7511 0.8332 4.8055 4.8814 7.2600 7.6175 7.6592 7.9760 8.6758 9.3776 9.4441 9.8140 10.3614 10.6168 12.0785 12.1890 12.5553 13.2007 21.1589 21.2219 22.7064 22.7525 k = 0.5000-0.1783 0.4863 ( 794 PWs) bands (ev): 0.7482 0.8364 4.8329 4.9165 7.2227 7.5982 7.6387 7.9567 8.6814 9.3401 9.4916 9.7992 10.3302 10.5693 12.0670 12.1800 12.6233 13.2792 21.1901 21.2566 22.7041 22.7505 k = 0.5000-0.1698 0.4923 ( 794 PWs) bands (ev): 0.7455 0.8395 4.8623 4.9539 7.1858 7.5783 7.6165 7.9297 8.6886 9.3072 9.5381 9.7818 10.3015 10.5254 12.0550 12.1704 12.6911 13.3557 21.2238 21.2934 22.7023 22.7483 k = 0.5000-0.1613 0.4983 ( 790 PWs) bands (ev): 0.7428 0.8425 4.8936 4.9937 7.1494 7.5580 7.5928 7.8955 8.6961 9.2801 9.5828 9.7626 10.2749 10.4857 12.0428 12.1601 12.7581 13.4300 21.2601 21.3324 22.7010 22.7461 k = 0.5000-0.1528 0.5043 ( 790 PWs) bands (ev): 0.7403 0.8454 4.9267 5.0357 7.1135 7.5372 7.5677 7.8548 8.7026 9.2600 9.6234 9.7441 10.2500 10.4507 12.0302 12.1491 12.8236 13.5017 21.2986 21.3730 22.7001 22.7437 k = 0.5000-0.1443 0.5103 ( 794 PWs) bands (ev): 0.7378 0.8482 4.9614 5.0799 7.0779 7.5161 7.5413 7.8083 8.7072 9.2476 9.6512 9.7351 10.2266 10.4202 12.0175 12.1376 12.8872 13.5705 21.3393 21.4153 22.6996 22.7413 k = 0.5000-0.1358 0.5163 ( 794 PWs) bands (ev): 0.7355 0.8509 4.9976 5.1261 7.0426 7.4944 7.5140 7.7570 8.7092 9.2431 9.6503 9.7519 10.2043 10.3943 12.0048 12.1256 12.9487 13.6364 21.3821 21.4591 22.6996 22.7388 k = 0.5000-0.1274 0.5223 ( 790 PWs) bands (ev): 0.7333 0.8535 5.0352 5.1743 7.0077 7.4718 7.4859 7.7021 8.7086 9.2461 9.6297 9.7860 10.1829 10.3726 11.9921 12.1132 13.0076 13.6992 21.4268 21.5041 22.7001 22.7365 k = 0.5000-0.1189 0.5283 ( 790 PWs) bands (ev): 0.7312 0.8559 5.0739 5.2243 6.9729 7.4474 7.4573 7.6453 8.7056 9.2559 9.6029 9.8242 10.1623 10.3547 11.9795 12.1005 13.0637 13.7585 21.4730 21.5500 22.7010 22.7342 k = 0.5000-0.1104 0.5343 ( 790 PWs) bands (ev): 0.7292 0.8582 5.1134 5.2758 6.9383 7.4196 7.4288 7.5893 8.7009 9.2712 9.5744 9.8624 10.1421 10.3402 11.9672 12.0877 13.1168 13.8143 21.5205 21.5965 22.7022 22.7320 k = 0.5000-0.1019 0.5403 ( 782 PWs) bands (ev): 0.7274 0.8604 5.1535 5.3288 6.9038 7.3855 7.4005 7.5379 8.6950 9.2910 9.5458 9.8993 10.1224 10.3287 11.9553 12.0748 13.1666 13.8665 21.5690 21.6434 22.7038 22.7301 k = 0.5000-0.0934 0.5463 ( 782 PWs) bands (ev): 0.7257 0.8624 5.1939 5.3828 6.8695 7.3418 7.3729 7.4952 8.6884 9.3141 9.5180 9.9343 10.1031 10.3198 11.9438 12.0620 13.2130 13.9149 21.6179 21.6900 22.7055 22.7282 k = 0.5000-0.0849 0.5523 ( 788 PWs) bands (ev): 0.7242 0.8642 5.2342 5.4377 6.8355 7.2881 7.3464 7.4626 8.6817 9.3393 9.4917 9.9668 10.0840 10.3133 11.9329 12.0494 13.2558 13.9593 21.6666 21.7357 22.7073 22.7264 k = 0.5000-0.0764 0.5583 ( 792 PWs) bands (ev): 0.7228 0.8659 5.2739 5.4929 6.8019 7.2273 7.3214 7.4381 8.6752 9.3657 9.4671 9.9966 10.0652 10.3088 11.9226 12.0373 13.2949 13.9998 21.7147 21.7802 22.7092 22.7249 k = 0.5000-0.0679 0.5643 ( 792 PWs) bands (ev): 0.7215 0.8674 5.3125 5.5480 6.7692 7.1631 7.2983 7.4192 8.6691 9.3926 9.4447 10.0235 10.0469 10.3061 11.9132 12.0258 13.3302 14.0362 21.7614 21.8229 22.7112 22.7235 k = 0.5000-0.0594 0.5703 ( 788 PWs) bands (ev): 0.7204 0.8688 5.3494 5.6022 6.7376 7.0983 7.2772 7.4041 8.6636 9.4192 9.4246 10.0291 10.0471 10.3050 11.9046 12.0151 13.3615 14.0685 21.8063 21.8633 22.7132 22.7225 k = 0.5000-0.0509 0.5764 ( 784 PWs) bands (ev): 0.7194 0.8700 5.3840 5.6546 6.7078 7.0353 7.2586 7.3918 8.6588 9.4069 9.4447 10.0121 10.0673 10.3051 11.8969 12.0054 13.3888 14.0966 21.8479 21.9002 22.7150 22.7216 k = 0.5000-0.0425 0.5824 ( 784 PWs) bands (ev): 0.7186 0.8710 5.4153 5.7039 6.6805 6.9761 7.2426 7.3818 8.6547 9.3919 9.4683 9.9962 10.0840 10.3063 11.8903 11.9968 13.4121 14.1205 21.8854 21.9331 22.7167 22.7209 k = 0.5000-0.0340 0.5884 ( 784 PWs) bands (ev): 0.7179 0.8718 5.4427 5.7488 6.6565 6.9227 7.2293 7.3738 8.6513 9.3795 9.4893 9.9819 10.0973 10.3080 11.8848 11.9896 13.4312 14.1401 21.9180 21.9613 22.7181 22.7204 k = 0.5000-0.0255 0.5944 ( 784 PWs) bands (ev): 0.7174 0.8725 5.4652 5.7872 6.6365 6.8773 7.2189 7.3677 8.6486 9.3699 9.5068 9.9698 10.1073 10.3099 11.8804 11.9837 13.4461 14.1553 21.9445 21.9840 22.7192 22.7200 k = 0.5000-0.0170 0.6004 ( 792 PWs) bands (ev): 0.7170 0.8729 5.4820 5.8169 6.6216 6.8423 7.2114 7.3633 8.6467 9.3630 9.5201 9.9605 10.1143 10.3116 11.8773 11.9794 13.4567 14.1662 21.9639 22.0005 22.7196 22.7199 k = 0.5000-0.0085 0.6064 ( 792 PWs) bands (ev): 0.7168 0.8732 5.4924 5.8359 6.6123 6.8202 7.2068 7.3607 8.6456 9.3588 9.5285 9.9546 10.1184 10.3128 11.8754 11.9769 13.4631 14.1728 21.9761 22.0107 22.7195 22.7204 k = 0.5000-0.0000 0.6124 ( 792 PWs) bands (ev): 0.7167 0.8733 5.4959 5.8425 6.6091 6.8126 7.2053 7.3599 8.6452 9.3574 9.5313 9.9526 10.1197 10.3132 11.8747 11.9760 13.4653 14.1750 21.9802 22.0142 22.7194 22.7206 k = 0.5000-0.0000 0.6124 ( 792 PWs) bands (ev): 0.7167 0.8733 5.4959 5.8425 6.6091 6.8126 7.2053 7.3599 8.6452 9.3574 9.5313 9.9526 10.1197 10.3132 11.8747 11.9760 13.4653 14.1750 21.9802 22.0142 22.7194 22.7206 k = 0.4948 0.0090 0.6124 ( 792 PWs) bands (ev): 0.7165 0.8730 5.4944 5.8393 6.6072 6.8175 7.2050 7.3647 8.6436 9.3436 9.5398 9.9334 10.1391 10.3184 11.8710 11.9817 13.4652 14.1746 21.9768 22.0115 22.7175 22.7220 k = 0.4896 0.0180 0.6124 ( 790 PWs) bands (ev): 0.7158 0.8720 5.4898 5.8299 6.6035 6.8310 7.2046 7.3781 8.6386 9.3077 9.5596 9.8891 10.1844 10.3332 11.8611 11.9977 13.4647 14.1735 21.9670 22.0040 22.7138 22.7222 k = 0.4844 0.0271 0.6124 ( 787 PWs) bands (ev): 0.7148 0.8706 5.4823 5.8144 6.6012 6.8503 7.2061 7.3977 8.6304 9.2592 9.5822 9.8350 10.2403 10.3563 11.8479 12.0213 13.4636 14.1711 21.9514 21.9922 22.7078 22.7194 k = 0.4792 0.0361 0.6124 ( 787 PWs) bands (ev): 0.7135 0.8686 5.4720 5.7936 6.6023 6.8733 7.2108 7.4215 8.6190 9.2035 9.6026 9.7771 10.3005 10.3865 11.8338 12.0503 13.4616 14.1673 21.9303 21.9767 22.6981 22.7125 k = 0.4740 0.0451 0.6124 ( 787 PWs) bands (ev): 0.7119 0.8662 5.4592 5.7682 6.6079 6.8982 7.2199 7.4480 8.6045 9.1436 9.6189 9.7180 10.3621 10.4231 11.8201 12.0837 13.4586 14.1616 21.9048 21.9580 22.6842 22.7010 k = 0.4688 0.0541 0.6124 ( 785 PWs) bands (ev): 0.7101 0.8634 5.4442 5.7392 6.6184 6.9242 7.2335 7.4764 8.5869 9.0814 9.6296 9.6596 10.4217 10.4665 11.8080 12.1208 13.4542 14.1538 21.8754 21.9364 22.6656 22.6849 k = 0.4635 0.0631 0.6124 ( 789 PWs) bands (ev): 0.7080 0.8603 5.4274 5.7078 6.6335 6.9507 7.2517 7.5057 8.5665 9.0178 9.5963 9.6411 10.4753 10.5181 11.7980 12.1613 13.4485 14.1437 21.8427 21.9119 22.6424 22.6644 k = 0.4583 0.0722 0.6124 ( 791 PWs) bands (ev): 0.7059 0.8569 5.4092 5.6749 6.6527 6.9775 7.2739 7.5357 8.5433 8.9539 9.5379 9.6445 10.5224 10.5765 11.7910 12.2047 13.4415 14.1311 21.8076 21.8850 22.6153 22.6405 k = 0.4531 0.0812 0.6124 ( 795 PWs) bands (ev): 0.7036 0.8534 5.3900 5.6414 6.6757 7.0045 7.2992 7.5659 8.5177 8.8904 9.4798 9.6453 10.5659 10.6365 11.7874 12.2509 13.4329 14.1158 21.7706 21.8559 22.5851 22.6142 k = 0.4479 0.0902 0.6124 ( 795 PWs) bands (ev): 0.7012 0.8497 5.3702 5.6079 6.7020 7.0318 7.3267 7.5960 8.4897 8.8279 9.4226 9.6435 10.6073 10.6949 11.7880 12.2994 13.4231 14.0976 21.7325 21.8248 22.5530 22.5865 k = 0.4427 0.0992 0.6124 ( 792 PWs) bands (ev): 0.6989 0.8460 5.3502 5.5751 6.7310 7.0597 7.3553 7.6260 8.4597 8.7670 9.3669 9.6396 10.6467 10.7500 11.7932 12.3498 13.4122 14.0765 21.6940 21.7920 22.5201 22.5583 k = 0.4375 0.1083 0.6124 ( 800 PWs) bands (ev): 0.6965 0.8422 5.3302 5.5435 6.7622 7.0881 7.3837 7.6556 8.4280 8.7083 9.3127 9.6339 10.6841 10.8002 11.8033 12.4015 13.4002 14.0523 21.6555 21.7576 22.4875 22.5304 k = 0.4323 0.1173 0.6124 ( 791 PWs) bands (ev): 0.6942 0.8385 5.3109 5.5135 6.7954 7.1171 7.4109 7.6849 8.3952 8.6522 9.2604 9.6268 10.7195 10.8448 11.8188 12.4539 13.3880 14.0253 21.6180 21.7225 22.4562 22.5037 k = 0.4271 0.1263 0.6124 ( 793 PWs) bands (ev): 0.6920 0.8349 5.2922 5.4854 6.8298 7.1466 7.4356 7.7138 8.3617 8.5991 9.2103 9.6189 10.7526 10.8830 11.8393 12.5061 13.3757 13.9953 21.5818 21.6867 22.4266 22.4785 k = 0.4219 0.1353 0.6124 ( 793 PWs) bands (ev): 0.6899 0.8315 5.2747 5.4594 6.8652 7.1765 7.4567 7.7422 8.3283 8.5494 9.1628 9.6104 10.7835 10.9146 11.8645 12.5571 13.3644 13.9626 21.5479 21.6510 22.3993 22.4552 k = 0.4167 0.1443 0.6124 ( 791 PWs) bands (ev): 0.6879 0.8283 5.2584 5.4357 6.9010 7.2066 7.4732 7.7700 8.2962 8.5031 9.1181 9.6016 10.8122 10.9397 11.8935 12.6058 13.3549 13.9274 21.5166 21.6161 22.3748 22.4342 k = 0.4115 0.1534 0.6124 ( 793 PWs) bands (ev): 0.6861 0.8254 5.2435 5.4145 6.9365 7.2366 7.4844 7.7965 8.2665 8.4603 9.0769 9.5930 10.8386 10.9586 11.9250 12.6508 13.3483 13.8901 21.4887 21.5826 22.3531 22.4154 k = 0.4062 0.1624 0.6124 ( 795 PWs) bands (ev): 0.6845 0.8227 5.2304 5.3960 6.9710 7.2662 7.4899 7.8211 8.2408 8.4207 9.0395 9.5848 10.8628 10.9719 11.9576 12.6908 13.3460 13.8513 21.4643 21.5511 22.3344 22.3990 k = 0.4010 0.1714 0.6124 ( 795 PWs) bands (ev): 0.6831 0.8204 5.2190 5.3801 7.0036 7.2950 7.4896 7.8427 8.2210 8.3842 9.0065 9.5772 10.8848 10.9802 11.9895 12.7245 13.3487 13.8118 21.4440 21.5225 22.3187 22.3852 k = 0.3958 0.1804 0.6124 ( 795 PWs) bands (ev): 0.6819 0.8185 5.2096 5.3671 7.0333 7.3228 7.4839 7.8602 8.2086 8.3505 8.9785 9.5707 10.9047 10.9840 12.0190 12.7511 13.3568 13.7727 21.4279 21.4973 22.3059 22.3739 k = 0.3906 0.1894 0.6124 ( 796 PWs) bands (ev): 0.6810 0.8169 5.2021 5.3569 7.0587 7.3491 7.4736 7.8728 8.2048 8.3191 8.9560 9.5653 10.9223 10.9842 12.0443 12.7705 13.3694 13.7360 21.4160 21.4763 22.2960 22.3651 k = 0.3854 0.1985 0.6124 ( 798 PWs) bands (ev): 0.6804 0.8158 5.1968 5.3495 7.0784 7.3738 7.4595 7.8807 8.2097 8.2902 8.9395 9.5614 10.9376 10.9813 12.0638 12.7832 13.3840 13.7045 21.4082 21.4602 22.2889 22.3588 k = 0.3802 0.2075 0.6124 ( 798 PWs) bands (ev): 0.6800 0.8151 5.1935 5.3451 7.0909 7.3960 7.4432 7.8847 8.2222 8.2639 8.9294 9.5589 10.9499 10.9763 12.0761 12.7902 13.3962 13.6823 21.4039 21.4500 22.2848 22.3550 k = 0.3750 0.2165 0.6124 ( 798 PWs) bands (ev): 0.6798 0.8149 5.1924 5.3437 7.0952 7.4095 7.4316 7.8859 8.2396 8.2421 8.9261 9.5581 10.9559 10.9727 12.0803 12.7925 13.4011 13.6742 21.4026 21.4464 22.2834 22.3538 k = 0.3750 0.2165 0.6124 ( 798 PWs) bands (ev): 0.6798 0.8149 5.1924 5.3437 7.0952 7.4095 7.4316 7.8859 8.2396 8.2421 8.9261 9.5581 10.9559 10.9727 12.0803 12.7925 13.4011 13.6742 21.4026 21.4464 22.2834 22.3538 k = 0.3697 0.2135 0.6037 ( 798 PWs) bands (ev): 0.6710 0.8086 5.2286 5.3835 7.0760 7.3763 7.4259 7.8429 8.1481 8.2142 8.9120 9.5330 11.0216 11.0639 12.0527 12.7815 13.4757 13.7629 21.4150 21.4657 22.2281 22.2988 k = 0.3644 0.2104 0.5951 ( 804 PWs) bands (ev): 0.6615 0.8012 5.2644 5.4221 7.0546 7.3406 7.4194 7.7812 8.0620 8.2097 8.9006 9.5083 11.0923 11.1568 12.0223 12.7645 13.5544 13.8525 21.4262 21.4833 22.1694 22.2405 k = 0.3592 0.2074 0.5865 ( 804 PWs) bands (ev): 0.6512 0.7928 5.2999 5.4592 7.0311 7.3026 7.4081 7.7060 7.9881 8.2216 8.8921 9.4841 11.1674 11.2511 11.9893 12.7427 13.6362 13.9427 21.4364 21.4993 22.1078 22.1792 k = 0.3539 0.2043 0.5779 ( 804 PWs) bands (ev): 0.6402 0.7832 5.3348 5.4946 7.0056 7.2620 7.3868 7.6232 7.9321 8.2441 8.8868 9.4605 11.2464 11.3463 11.9541 12.7169 13.7204 14.0336 21.4453 21.5134 22.0435 22.1152 k = 0.3486 0.2013 0.5692 ( 804 PWs) bands (ev): 0.6284 0.7725 5.3690 5.5281 6.9782 7.2182 7.3506 7.5372 7.8987 8.2730 8.8857 9.4379 11.3289 11.4420 11.9171 12.6883 13.8065 14.1249 21.4527 21.5252 21.9772 22.0490 k = 0.3433 0.1982 0.5606 ( 800 PWs) bands (ev): 0.6158 0.7606 5.4025 5.5596 6.9487 7.1703 7.2984 7.4519 7.8892 8.3048 8.8898 9.4163 11.4145 11.5379 11.8786 12.6577 13.8940 14.2166 21.4583 21.5339 21.9100 21.9813 k = 0.3380 0.1952 0.5520 ( 792 PWs) bands (ev): 0.6023 0.7474 5.4352 5.5890 6.9169 7.1167 7.2336 7.3704 7.9008 8.3366 8.9004 9.3959 11.5030 11.6334 11.8393 12.6264 13.9827 14.3085 21.4611 21.5378 21.8438 21.9131 k = 0.3327 0.1921 0.5434 ( 792 PWs) bands (ev): 0.5878 0.7329 5.4669 5.6162 6.8817 7.0558 7.1615 7.2955 7.9284 8.3661 8.9188 9.3771 11.5938 11.7275 11.7998 12.5955 14.0722 14.4005 21.4595 21.5329 21.7826 21.8463 k = 0.3275 0.1891 0.5347 ( 792 PWs) bands (ev): 0.5723 0.7170 5.4978 5.6413 6.8418 6.9868 7.0880 7.2289 7.9676 8.3911 8.9461 9.3601 11.6863 11.7610 11.8190 12.5669 14.1623 14.4924 21.4507 21.5124 21.7334 21.7841 k = 0.3222 0.1860 0.5261 ( 800 PWs) bands (ev): 0.5558 0.6998 5.5276 5.6641 6.7947 6.9103 7.0184 7.1706 8.0149 8.4105 8.9827 9.3453 11.7204 11.7838 11.9057 12.5433 14.2528 14.5842 21.4298 21.4696 21.7033 21.7313 k = 0.3169 0.1830 0.5175 ( 800 PWs) bands (ev): 0.5382 0.6811 5.5564 5.6847 6.7380 6.8285 6.9572 7.1191 8.0677 8.4240 9.0279 9.3330 11.6849 11.8800 11.9843 12.5286 14.3436 14.6758 21.3922 21.4063 21.6909 21.6933 k = 0.3116 0.1799 0.5089 ( 800 PWs) bands (ev): 0.5196 0.6611 5.5842 5.7032 6.6713 6.7438 6.9062 7.0724 8.1237 8.4320 9.0803 9.3236 11.6516 11.9784 12.0498 12.5285 14.4344 14.7671 21.3293 21.3362 21.6717 21.6893 k = 0.3063 0.1769 0.5002 ( 800 PWs) bands (ev): 0.4997 0.6395 5.6108 5.7196 6.5969 6.6578 6.8641 7.0291 8.1812 8.4353 9.1380 9.3177 11.6223 12.0783 12.0963 12.5493 14.5253 14.8579 21.2442 21.2651 21.6636 21.6935 k = 0.3011 0.1738 0.4916 ( 798 PWs) bands (ev): 0.4788 0.6165 5.6363 5.7339 6.5178 6.5721 6.8286 6.9883 8.2384 8.4349 9.1988 9.3157 11.5984 12.1217 12.1796 12.5940 14.6159 14.9483 21.1535 21.1834 21.6647 21.7009 k = 0.2958 0.1708 0.4830 ( 798 PWs) bands (ev): 0.4566 0.5919 5.6607 5.7463 6.4367 6.4874 6.7975 6.9492 8.2937 8.4319 9.2602 9.3181 11.5814 12.1299 12.2819 12.6596 14.7063 15.0380 21.0587 21.0944 21.6719 21.7102 k = 0.2905 0.1677 0.4744 ( 802 PWs) bands (ev): 0.4331 0.5658 5.6837 5.7566 6.3554 6.4044 6.7695 6.9115 8.3457 8.4270 9.3200 9.3252 11.5727 12.1280 12.3851 12.7397 14.7962 15.1270 20.9605 21.0001 21.6834 21.7208 k = 0.2852 0.1647 0.4657 ( 800 PWs) bands (ev): 0.4084 0.5381 5.7054 5.7650 6.2752 6.3238 6.7437 6.8749 8.3931 8.4208 9.3371 9.3761 11.5741 12.1222 12.4893 12.8290 14.8856 15.2152 20.8596 20.9018 21.6982 21.7326 k = 0.2799 0.1616 0.4571 ( 800 PWs) bands (ev): 0.3824 0.5090 5.7256 5.7714 6.1967 6.2458 6.7196 6.8393 8.4139 8.4351 9.3537 9.4262 11.5871 12.1172 12.5941 12.9240 14.9745 15.3025 20.7560 20.8001 21.7159 21.7452 k = 0.2746 0.1586 0.4485 ( 804 PWs) bands (ev): 0.3551 0.4782 5.7441 5.7758 6.1205 6.1710 6.6969 6.8045 8.4067 8.4710 9.3743 9.4688 11.6132 12.1158 12.6995 13.0226 15.0625 15.3888 20.6500 20.6956 21.7360 21.7585 k = 0.2694 0.1555 0.4399 ( 804 PWs) bands (ev): 0.3265 0.4459 5.7604 5.7780 6.0475 6.0999 6.6754 6.7705 8.3995 8.5009 9.3979 9.5025 11.6534 12.1207 12.8054 13.1235 15.1498 15.4740 20.5420 20.5886 21.7584 21.7726 k = 0.2641 0.1525 0.4312 ( 800 PWs) bands (ev): 0.2965 0.4121 5.7739 5.7775 5.9782 6.0335 6.6548 6.7373 8.3925 8.5249 9.4232 9.5265 11.7085 12.1334 12.9117 13.2260 15.2363 15.5581 20.4320 20.4795 21.7831 21.7874 k = 0.2588 0.1494 0.4226 ( 800 PWs) bands (ev): 0.2653 0.3768 5.7732 5.7826 5.9141 5.9735 6.6351 6.7047 8.3860 8.5437 9.4487 9.5405 11.7783 12.1554 13.0182 13.3294 15.3217 15.6410 20.3201 20.3684 21.8027 21.8100 k = 0.2535 0.1464 0.4140 ( 804 PWs) bands (ev): 0.2326 0.3400 5.7614 5.7825 5.8592 5.9242 6.6161 6.6728 8.3801 8.5580 9.4727 9.5448 11.8626 12.1878 13.1250 13.4334 15.4060 15.7224 20.2065 20.2553 21.8185 21.8390 k = 0.2482 0.1433 0.4054 ( 804 PWs) bands (ev): 0.1987 0.3018 5.7343 5.7661 5.8213 5.8930 6.5976 6.6416 8.3749 8.5687 9.4939 9.5402 11.9605 12.2315 13.2319 13.5378 15.4892 15.8026 20.0913 20.1407 21.8348 21.8701 k = 0.2430 0.1403 0.3967 ( 800 PWs) bands (ev): 0.1635 0.2622 5.6912 5.7319 5.8016 5.8814 6.5797 6.6111 8.3707 8.5765 9.5111 9.5277 12.0708 12.2869 13.3388 13.6424 15.5713 15.8812 19.9747 20.0247 21.8515 21.9033 k = 0.2377 0.1372 0.3881 ( 800 PWs) bands (ev): 0.1270 0.2213 5.6420 5.6889 5.7900 5.8804 6.5620 6.5813 8.3674 8.5822 9.5085 9.5236 12.1922 12.3540 13.4456 13.7470 15.6520 15.9583 19.8569 19.9073 21.8686 21.9386 k = 0.2324 0.1342 0.3795 ( 801 PWs) bands (ev): 0.0893 0.1790 5.5929 5.6440 5.7805 5.8830 6.5445 6.5521 8.3651 8.5863 9.4838 9.5310 12.3235 12.4327 13.5523 13.8514 15.7313 16.0338 19.7379 19.7888 21.8859 21.9758 k = 0.2271 0.1311 0.3709 ( 801 PWs) bands (ev): 0.0505 0.1356 5.5458 5.6001 5.7714 5.8862 6.5236 6.5271 8.3640 8.5894 9.4548 9.5333 12.4634 12.5226 13.6588 13.9556 15.8092 16.1075 19.6180 19.6693 21.9034 22.0150 k = 0.2218 0.1281 0.3622 ( 805 PWs) bands (ev): 0.0105 0.0911 5.5014 5.5585 5.7619 5.8887 6.4957 6.5096 8.3640 8.5918 9.4224 9.5305 12.6105 12.6229 13.7650 14.0594 15.8855 16.1795 19.4971 19.5489 21.9210 22.0559 k = 0.2165 0.1250 0.3536 ( 805 PWs) bands (ev): -0.0305 0.0455 5.4602 5.5197 5.7519 5.8900 6.4686 6.4920 8.3652 8.5940 9.3878 9.5231 12.7329 12.7640 13.8709 14.1628 15.9602 16.2496 19.3757 19.4279 21.9388 22.0984 k = 0.2113 0.1220 0.3450 ( 805 PWs) bands (ev): -0.0725 -0.0010 5.4221 5.4837 5.7413 5.8897 6.4421 6.4742 8.3676 8.5963 9.3516 9.5117 12.8516 12.9227 13.9763 14.2657 16.0333 16.3178 19.2539 19.3064 21.9568 22.1425 k = 0.2060 0.1189 0.3364 ( 813 PWs) bands (ev): -0.1155 -0.0483 5.3873 5.4508 5.7299 5.8877 6.4163 6.4560 8.3712 8.5988 9.3147 9.4968 12.9780 13.0858 14.0812 14.3680 16.1046 16.3840 19.1317 19.1846 21.9750 22.1878 k = 0.2007 0.1159 0.3277 ( 813 PWs) bands (ev): -0.1592 -0.0964 5.3558 5.4209 5.7180 5.8839 6.3912 6.4374 8.3760 8.6017 9.2775 9.4791 13.1111 13.2524 14.1856 14.4696 16.1741 16.4482 19.0094 19.0627 21.9935 22.2342 k = 0.1954 0.1128 0.3191 ( 813 PWs) bands (ev): -0.2036 -0.1451 5.3274 5.3940 5.7056 5.8784 6.3666 6.4183 8.3820 8.6052 9.2407 9.4590 13.2500 13.4218 14.2894 14.5705 16.2419 16.5102 18.8873 18.9408 22.0125 22.2813 k = 0.1901 0.1098 0.3105 ( 809 PWs) bands (ev): -0.2487 -0.1942 5.3022 5.3701 5.6926 5.8710 6.3427 6.3988 8.3892 8.6094 9.2047 9.4373 13.3937 13.5932 14.3926 14.6706 16.3078 16.5703 18.7656 18.8192 22.0320 22.3289 k = 0.1849 0.1067 0.3019 ( 809 PWs) bands (ev): -0.2943 -0.2438 5.2801 5.3490 5.6792 5.8620 6.3192 6.3786 8.3976 8.6143 9.1698 9.4144 13.5413 13.7658 14.4950 14.7698 16.3716 16.6280 18.6445 18.6981 22.0523 22.3767 k = 0.1796 0.1037 0.2932 ( 809 PWs) bands (ev): -0.3403 -0.2937 5.2609 5.3307 5.6654 5.8512 6.2963 6.3580 8.4070 8.6200 9.1363 9.3907 13.6920 13.9390 14.5968 14.8679 16.4334 16.6835 18.5242 18.5777 22.0737 22.4243 k = 0.1743 0.1006 0.2846 ( 813 PWs) bands (ev): -0.3866 -0.3437 5.2445 5.3150 5.6513 5.8389 6.2737 6.3368 8.4176 8.6264 9.1044 9.3667 13.8449 14.1120 14.6978 14.9650 16.4931 16.7366 18.4049 18.4581 22.0963 22.4714 k = 0.1690 0.0976 0.2760 ( 813 PWs) bands (ev): -0.4330 -0.3937 5.2309 5.3019 5.6369 5.8252 6.2515 6.3151 8.4292 8.6337 9.0744 9.3426 13.9993 14.2840 14.7982 15.0608 16.5507 16.7874 18.2870 18.3399 22.1205 22.5178 k = 0.1637 0.0945 0.2674 ( 813 PWs) bands (ev): -0.4795 -0.4436 5.2199 5.2911 5.6223 5.8102 6.2296 6.2929 8.4418 8.6418 9.0464 9.3187 14.1543 14.4542 14.8981 15.1552 16.6061 16.8359 18.1710 18.2232 22.1466 22.5632 k = 0.1585 0.0915 0.2587 ( 813 PWs) bands (ev): -0.5260 -0.4932 5.2114 5.2826 5.6076 5.7940 6.2080 6.2704 8.4554 8.6506 9.0204 9.2953 14.3093 14.6212 14.9981 15.2481 16.6593 16.8819 18.0570 18.1082 22.1748 22.6076 k = 0.1532 0.0884 0.2501 ( 811 PWs) bands (ev): -0.5722 -0.5425 5.2052 5.2763 5.5928 5.7769 6.1867 6.2475 8.4698 8.6602 8.9965 9.2725 14.4635 14.7836 15.0988 15.3394 16.7101 16.9255 17.9456 17.9954 22.2054 22.6511 k = 0.1479 0.0854 0.2415 ( 811 PWs) bands (ev): -0.6182 -0.5914 5.2012 5.2718 5.5780 5.7590 6.1656 6.2245 8.4850 8.6705 8.9748 9.2504 14.6162 14.9390 15.2019 15.4287 16.7584 16.9666 17.8372 17.8852 22.2389 22.6938 k = 0.1426 0.0823 0.2329 ( 811 PWs) bands (ev): -0.6637 -0.6396 5.1991 5.2691 5.5632 5.7403 6.1447 6.2012 8.5009 8.6814 8.9551 9.2292 14.7666 15.0836 15.3101 15.5160 16.8041 17.0052 17.7324 17.7779 22.2753 22.7361 k = 0.1373 0.0793 0.2242 ( 811 PWs) bands (ev): -0.7087 -0.6871 5.1989 5.2681 5.5485 5.7211 6.1241 6.1780 8.5176 8.6928 8.9376 9.2089 14.9141 15.2134 15.4268 15.6009 16.8470 17.0412 17.6322 17.6742 22.3149 22.7782 k = 0.1320 0.0762 0.2156 ( 811 PWs) bands (ev): -0.7531 -0.7338 5.2004 5.2685 5.5339 5.7015 6.1039 6.1549 8.5348 8.7048 8.9222 9.1895 15.0576 15.3262 15.5531 15.6833 16.8865 17.0746 17.5374 17.5746 22.3579 22.8205 k = 0.1268 0.0732 0.2070 ( 811 PWs) bands (ev): -0.7966 -0.7796 5.2034 5.2701 5.5195 5.6817 6.0841 6.1320 8.5525 8.7171 8.9087 9.1711 15.1963 15.4239 15.6861 15.7630 16.9221 17.1052 17.4495 17.4800 22.4045 22.8631 k = 0.1215 0.0701 0.1984 ( 811 PWs) bands (ev): -0.8393 -0.8243 5.2077 5.2729 5.5053 5.6616 6.0647 6.1095 8.5706 8.7298 8.8971 9.1537 15.3290 15.5099 15.8212 15.8397 16.9523 17.1323 17.3710 17.3917 22.4546 22.9061 k = 0.1162 0.0671 0.1897 ( 811 PWs) bands (ev): -0.8810 -0.8679 5.2131 5.2766 5.4913 5.6415 6.0460 6.0875 8.5891 8.7428 8.8873 9.1372 15.4541 15.5864 15.9137 15.9550 16.9747 17.1542 17.3051 17.3126 22.5082 22.9496 k = 0.1109 0.0640 0.1811 ( 815 PWs) bands (ev): -0.9217 -0.9102 5.2194 5.2809 5.4777 5.6215 6.0278 6.0661 8.6078 8.7559 8.8793 9.1217 15.5694 15.6542 15.9856 16.0852 16.9853 17.1616 17.2528 17.2571 22.5653 22.9932 k = 0.1056 0.0610 0.1725 ( 811 PWs) bands (ev): -0.9611 -0.9512 5.2266 5.2859 5.4645 5.6016 6.0105 6.0454 8.6267 8.7691 8.8728 9.1070 15.6721 15.7133 16.0566 16.2105 16.9814 17.1317 17.2316 17.2369 22.6255 23.0366 k = 0.1004 0.0579 0.1639 ( 811 PWs) bands (ev): -0.9992 -0.9907 5.2343 5.2913 5.4516 5.5819 5.9940 6.0256 8.6457 8.7823 8.8678 9.0931 15.7581 15.7630 16.1287 16.3296 16.9655 17.0827 17.2272 17.2477 22.6884 23.0794 k = 0.0951 0.0549 0.1552 ( 811 PWs) bands (ev): -1.0360 -1.0287 5.2424 5.2968 5.4392 5.5625 5.9785 6.0068 8.6646 8.7953 8.8641 9.0801 15.8024 15.8238 16.2041 16.4418 16.9460 17.0382 17.2367 17.2632 22.7536 23.1210 k = 0.0898 0.0518 0.1466 ( 809 PWs) bands (ev): -1.0712 -1.0652 5.2508 5.3025 5.4273 5.5436 5.9640 5.9892 8.6834 8.8081 8.8618 9.0677 15.8308 15.8674 16.2838 16.5464 16.9305 17.0042 17.2537 17.2790 22.8203 23.1608 k = 0.0845 0.0488 0.1380 ( 809 PWs) bands (ev): -1.1050 -1.0999 5.2592 5.3081 5.4160 5.5251 5.9505 5.9726 8.7020 8.8206 8.8605 9.0561 15.8477 15.8899 16.3668 16.6425 16.9227 16.9827 17.2740 17.2941 22.8878 23.1982 k = 0.0792 0.0457 0.1294 ( 809 PWs) bands (ev): -1.1371 -1.1329 5.2676 5.3134 5.4052 5.5071 5.9383 5.9574 8.7203 8.8327 8.8604 9.0450 15.8533 15.8944 16.4511 16.7290 16.9235 16.9746 17.2956 17.3084 22.9549 23.2328 k = 0.0739 0.0427 0.1207 ( 821 PWs) bands (ev): -1.1675 -1.1641 5.2757 5.3185 5.3950 5.4897 5.9271 5.9434 8.7382 8.8443 8.8611 9.0344 15.8485 15.8848 16.5342 16.8041 16.9318 16.9805 17.3172 17.3217 23.0205 23.2641 k = 0.0687 0.0396 0.1121 ( 821 PWs) bands (ev): -1.1961 -1.1934 5.2835 5.3231 5.3855 5.4730 5.9172 5.9308 8.7556 8.8553 8.8628 9.0244 15.8352 15.8651 16.6151 16.8664 16.9465 17.0003 17.3352 17.3388 23.0837 23.2922 k = 0.0634 0.0366 0.1035 ( 821 PWs) bands (ev): -1.2228 -1.2207 5.2909 5.3273 5.3768 5.4571 5.9085 5.9196 8.7724 8.8651 8.8657 9.0147 15.8151 15.8387 16.6924 16.9155 16.9654 17.0320 17.3489 17.3597 23.1431 23.3168 k = 0.0581 0.0335 0.0949 ( 821 PWs) bands (ev): -1.2477 -1.2460 5.2977 5.3309 5.3688 5.4420 5.9008 5.9098 8.7886 8.8682 8.8753 9.0055 15.7904 15.8083 16.7653 16.9549 16.9868 17.0695 17.3633 17.3798 23.1977 23.3381 k = 0.0528 0.0305 0.0862 ( 821 PWs) bands (ev): -1.2706 -1.2693 5.3040 5.3340 5.3616 5.4277 5.8943 5.9013 8.8040 8.8718 8.8840 8.9966 15.7629 15.7760 16.8332 16.9893 17.0095 17.1059 17.3788 17.3987 23.2466 23.3562 k = 0.0475 0.0274 0.0776 ( 821 PWs) bands (ev): -1.2914 -1.2905 5.3097 5.3366 5.3552 5.4143 5.8888 5.8941 8.8186 8.8760 8.8919 8.9879 15.7344 15.7437 16.8957 17.0214 17.0323 17.1370 17.3957 17.4165 23.2892 23.3716 k = 0.0423 0.0244 0.0690 ( 821 PWs) bands (ev): -1.3102 -1.3096 5.3148 5.3386 5.3498 5.4019 5.8842 5.8880 8.8324 8.8805 8.8988 8.9795 15.7061 15.7124 16.9525 17.0516 17.0547 17.1613 17.4137 17.4329 23.3252 23.3844 k = 0.0370 0.0213 0.0604 ( 821 PWs) bands (ev): -1.3269 -1.3265 5.3193 5.3401 5.3453 5.3904 5.8804 5.8831 8.8453 8.8853 8.9046 8.9712 15.6790 15.6832 17.0033 17.0759 17.0800 17.1787 17.4319 17.4478 23.3548 23.3951 k = 0.0317 0.0183 0.0517 ( 821 PWs) bands (ev): -1.3415 -1.3412 5.3232 5.3411 5.3417 5.3800 5.8774 5.8791 8.8574 8.8903 8.9094 8.9631 15.6542 15.6567 17.0477 17.0961 17.1059 17.1901 17.4494 17.4613 23.3783 23.4040 k = 0.0264 0.0152 0.0431 ( 821 PWs) bands (ev): -1.3538 -1.3537 5.3265 5.3392 5.3417 5.3706 5.8750 5.8760 8.8686 8.8953 8.9132 8.9551 15.6322 15.6336 17.0857 17.1148 17.1288 17.1966 17.4654 17.4731 23.3963 23.4112 k = 0.0211 0.0122 0.0345 ( 821 PWs) bands (ev): -1.3640 -1.3639 5.3294 5.3378 5.3419 5.3623 5.8732 5.8737 8.8790 8.9002 8.9157 8.9472 15.6135 15.6142 17.1167 17.1323 17.1482 17.1990 17.4789 17.4832 23.4095 23.4171 k = 0.0158 0.0091 0.0259 ( 833 PWs) bands (ev): -1.3720 -1.3719 5.3317 5.3374 5.3417 5.3550 5.8717 5.8720 8.8887 8.9048 8.9172 8.9393 15.5986 15.5989 17.1400 17.1486 17.1632 17.1980 17.4893 17.4912 23.4185 23.4218 k = 0.0106 0.0061 0.0172 ( 829 PWs) bands (ev): -1.3777 -1.3777 5.3340 5.3378 5.3413 5.3489 5.8708 5.8709 8.8979 8.9089 8.9175 8.9313 15.5878 15.5878 17.1569 17.1636 17.1740 17.1944 17.4968 17.4975 23.4243 23.4253 k = 0.0053 0.0030 0.0086 ( 821 PWs) bands (ev): -1.3811 -1.3811 5.3365 5.3387 5.3406 5.3438 5.8703 5.8703 8.9067 8.9124 8.9168 8.9233 15.5812 15.5812 17.1698 17.1748 17.1799 17.1884 17.5014 17.5015 23.4274 23.4275 k = 0.0000 0.0000 0.0000 ( 821 PWs) bands (ev): -1.3822 -1.3822 5.3397 5.3397 5.3397 5.3397 5.8701 5.8701 8.9151 8.9151 8.9151 8.9151 15.5789 15.5789 17.1802 17.1802 17.1802 17.1802 17.5028 17.5028 23.4283 23.4283 k = 0.0000 0.0000 0.0000 ( 821 PWs) bands (ev): -1.3822 -1.3822 5.3397 5.3397 5.3397 5.3397 5.8701 5.8701 8.9151 8.9151 8.9151 8.9151 15.5789 15.5789 17.1802 17.1802 17.1802 17.1802 17.5028 17.5028 23.4283 23.4283 k = 0.0086 0.0050 0.0035 ( 821 PWs) bands (ev): -1.3811 -1.3811 5.3365 5.3396 5.3396 5.3439 5.8703 5.8703 8.9064 8.9146 8.9146 8.9236 15.5812 15.5812 17.1697 17.1772 17.1772 17.1889 17.5014 17.5014 23.4275 23.4275 k = 0.0172 0.0100 0.0070 ( 833 PWs) bands (ev): -1.3777 -1.3777 5.3342 5.3393 5.3393 5.3491 5.8708 5.8708 8.8976 8.9131 8.9131 8.9319 15.5878 15.5878 17.1572 17.1679 17.1679 17.1956 17.4971 17.4971 23.4248 23.4248 k = 0.0259 0.0149 0.0106 ( 827 PWs) bands (ev): -1.3720 -1.3720 5.3329 5.3388 5.3388 5.3553 5.8719 5.8719 8.8887 8.9107 8.9107 8.9400 15.5987 15.5987 17.1431 17.1534 17.1534 17.2006 17.4904 17.4904 23.4200 23.4200 k = 0.0345 0.0199 0.0141 ( 830 PWs) bands (ev): -1.3640 -1.3640 5.3326 5.3381 5.3381 5.3625 5.8733 5.8733 8.8796 8.9073 8.9073 8.9479 15.6137 15.6137 17.1271 17.1326 17.1326 17.2035 17.4809 17.4809 23.4128 23.4128 k = 0.0431 0.0249 0.0176 ( 818 PWs) bands (ev): -1.3538 -1.3538 5.3333 5.3372 5.3372 5.3706 5.8754 5.8754 8.8705 8.9031 8.9031 8.9557 15.6325 15.6325 17.1063 17.1063 17.1099 17.2049 17.4692 17.4692 23.4026 23.4026 k = 0.0517 0.0299 0.0211 ( 815 PWs) bands (ev): -1.3414 -1.3414 5.3349 5.3359 5.3359 5.3796 5.8781 5.8781 8.8614 8.8979 8.8979 8.9633 15.6546 15.6546 17.0744 17.0744 17.0906 17.2040 17.4550 17.4550 23.3885 23.3885 k = 0.0603 0.0348 0.0246 ( 815 PWs) bands (ev): -1.3268 -1.3268 5.3343 5.3343 5.3375 5.3894 5.8815 5.8815 8.8523 8.8919 8.8919 8.9708 15.6794 15.6794 17.0375 17.0375 17.0695 17.2010 17.4385 17.4385 23.3697 23.3697 k = 0.0690 0.0398 0.0282 ( 809 PWs) bands (ev): -1.3100 -1.3100 5.3323 5.3323 5.3410 5.4002 5.8856 5.8856 8.8434 8.8852 8.8852 8.9782 15.7060 15.7060 16.9964 16.9964 17.0469 17.1961 17.4199 17.4199 23.3452 23.3452 k = 0.0776 0.0448 0.0317 ( 809 PWs) bands (ev): -1.2912 -1.2912 5.3300 5.3300 5.3453 5.4117 5.8907 5.8907 8.8346 8.8778 8.8778 8.9856 15.7334 15.7334 16.9520 16.9520 17.0223 17.1888 17.3989 17.3989 23.3137 23.3137 k = 0.0862 0.0498 0.0352 ( 815 PWs) bands (ev): -1.2702 -1.2702 5.3272 5.3272 5.3504 5.4239 5.8967 5.8967 8.8260 8.8697 8.8697 8.9930 15.7598 15.7598 16.9058 16.9058 16.9958 17.1790 17.3758 17.3758 23.2742 23.2742 k = 0.0948 0.0547 0.0387 ( 815 PWs) bands (ev): -1.2472 -1.2472 5.3241 5.3241 5.3563 5.4368 5.9037 5.9037 8.8179 8.8610 8.8610 9.0004 15.7831 15.7831 16.8601 16.8601 16.9676 17.1672 17.3505 17.3505 23.2260 23.2260 k = 0.1034 0.0597 0.0422 ( 815 PWs) bands (ev): -1.2223 -1.2223 5.3206 5.3206 5.3630 5.4504 5.9118 5.9118 8.8101 8.8519 8.8519 9.0079 15.8004 15.8004 16.8175 16.8175 16.9377 17.1530 17.3232 17.3232 23.1684 23.1684 k = 0.1121 0.0647 0.0458 ( 815 PWs) bands (ev): -1.1954 -1.1954 5.3168 5.3168 5.3704 5.4645 5.9211 5.9211 8.8028 8.8424 8.8424 9.0156 15.8079 15.8079 16.7818 16.7818 16.9060 17.1364 17.2937 17.2937 23.1016 23.1016 k = 0.1207 0.0697 0.0493 ( 815 PWs) bands (ev): -1.1667 -1.1667 5.3128 5.3128 5.3785 5.4791 5.9315 5.9315 8.7962 8.8326 8.8326 9.0236 15.8018 15.8018 16.7568 16.7568 16.8725 17.1173 17.2622 17.2622 23.0261 23.0261 k = 0.1293 0.0747 0.0528 ( 815 PWs) bands (ev): -1.1362 -1.1362 5.3086 5.3086 5.3872 5.4942 5.9430 5.9430 8.7903 8.8226 8.8226 9.0318 15.7782 15.7782 16.7461 16.7461 16.8371 17.0958 17.2286 17.2286 22.9428 22.9428 k = 0.1379 0.0796 0.0563 ( 818 PWs) bands (ev): -1.1040 -1.1040 5.3043 5.3043 5.3964 5.5097 5.9557 5.9557 8.7852 8.8124 8.8124 9.0404 15.7350 15.7350 16.7515 16.7515 16.8000 17.0718 17.1931 17.1931 22.8532 22.8532 k = 0.1466 0.0846 0.0598 ( 818 PWs) bands (ev): -1.0702 -1.0702 5.3001 5.3001 5.4062 5.5254 5.9695 5.9695 8.7811 8.8023 8.8023 9.0494 15.6721 15.6721 16.7610 16.7728 16.7728 17.0452 17.1562 17.1562 22.7587 22.7587 k = 0.1552 0.0896 0.0633 ( 812 PWs) bands (ev): -1.0348 -1.0348 5.2961 5.2961 5.4164 5.5413 5.9843 5.9843 8.7779 8.7923 8.7923 9.0590 15.5913 15.5913 16.7203 16.8076 16.8076 17.0160 17.1187 17.1187 22.6611 22.6611 k = 0.1638 0.0946 0.0669 ( 812 PWs) bands (ev): -0.9980 -0.9980 5.2925 5.2925 5.4270 5.5573 6.0000 6.0000 8.7759 8.7824 8.7824 9.0690 15.4947 15.4947 16.6778 16.8509 16.8509 16.9843 17.0830 17.0830 22.5617 22.5617 k = 0.1724 0.0995 0.0704 ( 812 PWs) bands (ev): -0.9599 -0.9599 5.2895 5.2895 5.4379 5.5734 6.0167 6.0167 8.7729 8.7729 8.7752 9.0797 15.3850 15.3850 16.6335 16.8921 16.8921 16.9500 17.0573 17.0573 22.4619 22.4619 k = 0.1810 0.1045 0.0739 ( 812 PWs) bands (ev): -0.9206 -0.9206 5.2872 5.2872 5.4491 5.5893 6.0341 6.0341 8.7638 8.7638 8.7757 9.0911 15.2643 15.2643 16.5874 16.9061 16.9061 16.9131 17.0644 17.0644 22.3630 22.3630 k = 0.1897 0.1095 0.0774 ( 812 PWs) bands (ev): -0.8801 -0.8801 5.2857 5.2857 5.4605 5.6052 6.0521 6.0521 8.7552 8.7552 8.7777 9.1032 15.1343 15.1343 16.5397 16.8738 16.8818 16.8818 17.1138 17.1138 22.2661 22.2661 k = 0.1983 0.1145 0.0809 ( 812 PWs) bands (ev): -0.8386 -0.8386 5.2853 5.2853 5.4721 5.6208 6.0708 6.0708 8.7472 8.7472 8.7813 9.1161 14.9965 14.9965 16.4904 16.8319 16.8390 16.8390 17.1843 17.1843 22.1721 22.1721 k = 0.2069 0.1195 0.0845 ( 812 PWs) bands (ev): -0.7963 -0.7963 5.2863 5.2863 5.4838 5.6361 6.0898 6.0898 8.7400 8.7400 8.7864 9.1298 14.8520 14.8520 16.4395 16.7875 16.7888 16.7888 17.2636 17.2636 22.0819 22.0819 k = 0.2155 0.1244 0.0880 ( 812 PWs) bands (ev): -0.7532 -0.7532 5.2886 5.2886 5.4955 5.6510 6.1093 6.1093 8.7335 8.7335 8.7933 9.1444 14.7018 14.7018 16.3871 16.7343 16.7343 16.7409 17.3475 17.3475 21.9963 21.9963 k = 0.2241 0.1294 0.0915 ( 812 PWs) bands (ev): -0.7095 -0.7095 5.2926 5.2926 5.5072 5.6654 6.1289 6.1289 8.7279 8.7279 8.8019 9.1599 14.5467 14.5467 16.3334 16.6770 16.6770 16.6919 17.4340 17.4340 21.9158 21.9158 k = 0.2328 0.1344 0.0950 ( 812 PWs) bands (ev): -0.6653 -0.6653 5.2983 5.2983 5.5189 5.6792 6.1486 6.1486 8.7233 8.7233 8.8123 9.1762 14.3875 14.3875 16.2783 16.6174 16.6174 16.6407 17.5218 17.5218 21.8411 21.8411 k = 0.2414 0.1394 0.0985 ( 812 PWs) bands (ev): -0.6208 -0.6208 5.3061 5.3061 5.5305 5.6925 6.1683 6.1683 8.7197 8.7197 8.8245 9.1935 14.2247 14.2247 16.2221 16.5558 16.5558 16.5874 17.6098 17.6098 21.7728 21.7728 k = 0.2500 0.1443 0.1021 ( 806 PWs) bands (ev): -0.5761 -0.5761 5.3159 5.3159 5.5420 5.7051 6.1878 6.1878 8.7171 8.7171 8.8387 9.2117 14.0591 14.0591 16.1650 16.4927 16.4927 16.5323 17.6971 17.6971 21.7113 21.7113 k = 0.2586 0.1493 0.1056 ( 806 PWs) bands (ev): -0.5314 -0.5314 5.3281 5.3281 5.5533 5.7169 6.2071 6.2071 8.7156 8.7156 8.8548 9.2307 13.8911 13.8911 16.1068 16.4280 16.4280 16.4752 17.7831 17.7831 21.6571 21.6571 k = 0.2672 0.1543 0.1091 ( 803 PWs) bands (ev): -0.4868 -0.4868 5.3426 5.3426 5.5644 5.7280 6.2261 6.2261 8.7153 8.7153 8.8727 9.2506 13.7214 13.7214 16.0479 16.3622 16.3622 16.4164 17.8668 17.8668 21.6107 21.6107 k = 0.2759 0.1593 0.1126 ( 803 PWs) bands (ev): -0.4424 -0.4424 5.3597 5.3597 5.5752 5.7382 6.2446 6.2446 8.7160 8.7160 8.8926 9.2713 13.5504 13.5504 15.9884 16.2954 16.2954 16.3561 17.9476 17.9476 21.5724 21.5724 k = 0.2845 0.1642 0.1161 ( 802 PWs) bands (ev): -0.3985 -0.3985 5.3794 5.3794 5.5858 5.7476 6.2625 6.2625 8.7179 8.7179 8.9143 9.2928 13.3786 13.3786 15.9285 16.2278 16.2278 16.2944 18.0248 18.0248 21.5424 21.5424 k = 0.2931 0.1692 0.1197 ( 811 PWs) bands (ev): -0.3551 -0.3551 5.4018 5.4018 5.5960 5.7562 6.2799 6.2799 8.7207 8.7207 8.9378 9.3148 13.2066 13.2066 15.8682 16.1596 16.1596 16.2314 18.0977 18.0977 21.5211 21.5211 k = 0.3017 0.1742 0.1232 ( 811 PWs) bands (ev): -0.3124 -0.3124 5.4270 5.4270 5.6060 5.7639 6.2965 6.2965 8.7246 8.7246 8.9630 9.3375 13.0349 13.0349 15.8081 16.0913 16.0913 16.1676 18.1660 18.1660 21.5086 21.5086 k = 0.3103 0.1792 0.1267 ( 811 PWs) bands (ev): -0.2706 -0.2706 5.4550 5.4550 5.6157 5.7707 6.3125 6.3125 8.7293 8.7293 8.9899 9.3606 12.8639 12.8639 15.7483 16.0230 16.0230 16.1030 18.2291 18.2291 21.5049 21.5049 k = 0.3190 0.1842 0.1302 ( 811 PWs) bands (ev): -0.2297 -0.2297 5.4858 5.4858 5.6250 5.7766 6.3277 6.3277 8.7347 8.7347 9.0182 9.3841 12.6943 12.6943 15.6889 15.9550 15.9550 16.0379 18.2866 18.2866 21.5100 21.5100 k = 0.3276 0.1891 0.1337 ( 805 PWs) bands (ev): -0.1900 -0.1900 5.5194 5.5194 5.6341 5.7817 6.3420 6.3420 8.7408 8.7408 9.0480 9.4077 12.5266 12.5266 15.6303 15.8875 15.8875 15.9725 18.3385 18.3385 21.5238 21.5238 k = 0.3362 0.1941 0.1373 ( 805 PWs) bands (ev): -0.1515 -0.1515 5.5558 5.5558 5.6427 5.7860 6.3556 6.3556 8.7472 8.7472 9.0791 9.4314 12.3612 12.3612 15.5726 15.8207 15.8207 15.9071 18.3846 18.3846 21.5456 21.5456 k = 0.3448 0.1991 0.1408 ( 805 PWs) bands (ev): -0.1144 -0.1144 5.5948 5.5948 5.6511 5.7895 6.3683 6.3683 8.7539 8.7539 9.1112 9.4549 12.1988 12.1988 15.5161 15.7550 15.7550 15.8418 18.4249 18.4249 21.5749 21.5749 k = 0.3534 0.2041 0.1443 ( 811 PWs) bands (ev): -0.0788 -0.0788 5.6362 5.6362 5.6591 5.7922 6.3802 6.3802 8.7605 8.7605 9.1443 9.4781 12.0399 12.0399 15.4611 15.6906 15.6906 15.7770 18.4597 18.4597 21.6110 21.6110 k = 0.3621 0.2090 0.1478 ( 811 PWs) bands (ev): -0.0448 -0.0448 5.6669 5.6800 5.6800 5.7942 6.3913 6.3913 8.7669 8.7669 9.1781 9.5009 11.8852 11.8852 15.4080 15.6278 15.6278 15.7130 18.4893 18.4893 21.6531 21.6531 k = 0.3707 0.2140 0.1513 ( 808 PWs) bands (ev): -0.0125 -0.0125 5.6743 5.7258 5.7258 5.7955 6.4016 6.4016 8.7728 8.7728 9.2124 9.5229 11.7354 11.7354 15.3570 15.5670 15.5670 15.6500 18.5141 18.5141 21.7004 21.7004 k = 0.3793 0.2190 0.1549 ( 802 PWs) bands (ev): 0.0181 0.0181 5.6815 5.7733 5.7733 5.7961 6.4112 6.4112 8.7778 8.7778 9.2471 9.5439 11.5910 11.5910 15.3084 15.5083 15.5083 15.5883 18.5344 18.5344 21.7518 21.7518 k = 0.3879 0.2240 0.1584 ( 802 PWs) bands (ev): 0.0468 0.0468 5.6884 5.7961 5.8221 5.8221 6.4202 6.4202 8.7817 8.7817 9.2818 9.5639 11.4529 11.4529 15.2624 15.4521 15.4521 15.5282 18.5509 18.5509 21.8060 21.8060 k = 0.3966 0.2289 0.1619 ( 802 PWs) bands (ev): 0.0735 0.0735 5.6950 5.7956 5.8717 5.8717 6.4285 6.4285 8.7843 8.7843 9.3163 9.5824 11.3216 11.3216 15.2194 15.3987 15.3987 15.4700 18.5639 18.5639 21.8621 21.8621 k = 0.4052 0.2339 0.1654 ( 799 PWs) bands (ev): 0.0983 0.0983 5.7014 5.7945 5.9216 5.9216 6.4363 6.4363 8.7852 8.7852 9.3504 9.5994 11.1980 11.1980 15.1798 15.3484 15.3484 15.4141 18.5740 18.5740 21.9188 21.9188 k = 0.4138 0.2389 0.1689 ( 799 PWs) bands (ev): 0.1211 0.1211 5.7076 5.7930 5.9711 5.9711 6.4437 6.4437 8.7845 8.7845 9.3839 9.6145 11.0828 11.0828 15.1435 15.3013 15.3013 15.3605 18.5816 18.5816 21.9751 21.9751 k = 0.4224 0.2439 0.1724 ( 799 PWs) bands (ev): 0.1418 0.1418 5.7135 5.7910 6.0194 6.0194 6.4508 6.4508 8.7819 8.7819 9.4164 9.6276 10.9767 10.9767 15.1111 15.2578 15.2578 15.3098 18.5872 18.5872 22.0300 22.0300 k = 0.4310 0.2489 0.1760 ( 799 PWs) bands (ev): 0.1604 0.1604 5.7193 5.7887 6.0657 6.0657 6.4576 6.4576 8.7776 8.7776 9.4478 9.6385 10.8804 10.8804 15.0827 15.2181 15.2181 15.2621 18.5912 18.5912 22.0823 22.0823 k = 0.4397 0.2538 0.1795 ( 799 PWs) bands (ev): 0.1769 0.1769 5.7249 5.7860 6.1092 6.1092 6.4643 6.4643 8.7717 8.7717 9.4778 9.6470 10.7945 10.7945 15.0586 15.1824 15.1824 15.2178 18.5939 18.5939 22.1311 22.1311 k = 0.4483 0.2588 0.1830 ( 799 PWs) bands (ev): 0.1912 0.1912 5.7303 5.7829 6.1487 6.1487 6.4708 6.4708 8.7646 8.7646 9.5061 9.6530 10.7194 10.7194 15.0389 15.1511 15.1511 15.1771 18.5956 18.5956 22.1755 22.1755 k = 0.4569 0.2638 0.1865 ( 799 PWs) bands (ev): 0.2033 0.2033 5.7356 5.7796 6.1836 6.1836 6.4773 6.4773 8.7569 8.7569 9.5325 9.6562 10.6555 10.6555 15.0239 15.1242 15.1242 15.1402 18.5967 18.5967 22.2145 22.2145 k = 0.4655 0.2688 0.1900 ( 793 PWs) bands (ev): 0.2133 0.2133 5.7407 5.7760 6.2129 6.2129 6.4835 6.4835 8.7491 8.7491 9.5568 9.6567 10.6032 10.6032 15.0137 15.1020 15.1020 15.1075 18.5973 18.5973 22.2476 22.2476 k = 0.4741 0.2737 0.1936 ( 796 PWs) bands (ev): 0.2210 0.2210 5.7457 5.7722 6.2360 6.2360 6.4891 6.4891 8.7420 8.7420 9.5788 9.6542 10.5623 10.5623 15.0083 15.0792 15.0845 15.0845 18.5975 18.5975 22.2738 22.2738 k = 0.4828 0.2787 0.1971 ( 796 PWs) bands (ev): 0.2265 0.2265 5.7505 5.7682 6.2526 6.2526 6.4936 6.4936 8.7363 8.7363 9.5983 9.6489 10.5332 10.5332 15.0078 15.0553 15.0720 15.0720 18.5976 18.5976 22.2929 22.2929 k = 0.4914 0.2837 0.2006 ( 796 PWs) bands (ev): 0.2299 0.2299 5.7552 5.7640 6.2625 6.2625 6.4966 6.4966 8.7326 8.7326 9.6152 9.6405 10.5157 10.5157 15.0123 15.0362 15.0644 15.0644 18.5976 18.5976 22.3046 22.3046 k = 0.5000 0.2887 0.2041 ( 796 PWs) bands (ev): 0.2310 0.2310 5.7597 5.7597 6.2659 6.2659 6.4976 6.4976 8.7314 8.7314 9.6293 9.6293 10.5099 10.5099 15.0218 15.0218 15.0619 15.0619 18.5976 18.5976 22.3085 22.3085 k = 0.5000 0.2887 0.2041 ( 796 PWs) bands (ev): 0.2310 0.2310 5.7597 5.7597 6.2659 6.2659 6.4976 6.4976 8.7314 8.7314 9.6293 9.6293 10.5099 10.5099 15.0218 15.0218 15.0619 15.0619 18.5976 18.5976 22.3085 22.3085 k = 0.5030 0.2799 0.2091 ( 796 PWs) bands (ev): 0.2287 0.2346 5.7600 5.7600 6.2636 6.2684 6.4944 6.5014 8.7219 8.7409 9.6295 9.6295 10.4962 10.5226 15.0134 15.0157 15.0589 15.0709 18.5984 18.6041 22.3070 22.3125 k = 0.5061 0.2711 0.2141 ( 796 PWs) bands (ev): 0.2277 0.2395 5.7608 5.7610 6.2616 6.2711 6.4919 6.5056 8.7126 8.7504 9.6299 9.6301 10.4813 10.5343 14.9909 15.0021 15.0615 15.0790 18.6064 18.6178 22.3079 22.3189 k = 0.5091 0.2623 0.2191 ( 796 PWs) bands (ev): 0.2281 0.2456 5.7621 5.7626 6.2599 6.2740 6.4903 6.5102 8.7033 8.7600 9.6306 9.6312 10.4653 10.5451 14.9599 14.9841 15.0646 15.0830 18.6218 18.6387 22.3112 22.3276 k = 0.5122 0.2535 0.2240 ( 794 PWs) bands (ev): 0.2297 0.2531 5.7637 5.7648 6.2585 6.2769 6.4898 6.5153 8.6940 8.7694 9.6314 9.6328 10.4482 10.5552 14.9224 14.9624 15.0661 15.0824 18.6443 18.6665 22.3169 22.3385 k = 0.5152 0.2447 0.2290 ( 798 PWs) bands (ev): 0.2327 0.2618 5.7655 5.7676 6.2576 6.2800 6.4907 6.5208 8.6848 8.7786 9.6323 9.6348 10.4301 10.5646 14.8790 14.9371 15.0653 15.0768 18.6740 18.7010 22.3248 22.3515 k = 0.5183 0.2359 0.2340 ( 798 PWs) bands (ev): 0.2368 0.2717 5.7672 5.7709 6.2571 6.2831 6.4934 6.5269 8.6754 8.7874 9.6331 9.6374 10.4112 10.5737 14.8304 14.9084 15.0623 15.0666 18.7105 18.7420 22.3348 22.3663 k = 0.5213 0.2271 0.2390 ( 800 PWs) bands (ev): 0.2422 0.2828 5.7687 5.7745 6.2571 6.2864 6.4979 6.5336 8.6658 8.7957 9.6338 9.6403 10.3916 10.5826 14.7767 14.8760 15.0519 15.0568 18.7537 18.7893 22.3467 22.3828 k = 0.5244 0.2183 0.2440 ( 802 PWs) bands (ev): 0.2488 0.2951 5.7696 5.7784 6.2576 6.2900 6.5046 6.5413 8.6559 8.8033 9.6342 9.6435 10.3717 10.5915 14.7182 14.8400 15.0332 15.0489 18.8033 18.8426 22.3602 22.4006 k = 0.5274 0.2095 0.2489 ( 802 PWs) bands (ev): 0.2565 0.3084 5.7698 5.7823 6.2588 6.2943 6.5137 6.5499 8.6456 8.8100 9.6343 9.6467 10.3518 10.6007 14.6553 14.8002 15.0106 15.0385 18.8592 18.9017 22.3753 22.4195 k = 0.5305 0.2007 0.2539 ( 800 PWs) bands (ev): 0.2654 0.3227 5.7689 5.7861 6.2609 6.2994 6.5252 6.5598 8.6348 8.8158 9.6339 9.6496 10.3324 10.6104 14.5880 14.7567 14.9845 15.0258 18.9209 18.9662 22.3914 22.4392 k = 0.5335 0.1919 0.2589 ( 800 PWs) bands (ev): 0.2753 0.3380 5.7667 5.7894 6.2640 6.3059 6.5392 6.5710 8.6232 8.8204 9.6330 9.6516 10.3142 10.6210 14.5168 14.7093 14.9551 15.0105 18.9883 19.0358 22.4084 22.4593 k = 0.5366 0.1831 0.2639 ( 803 PWs) bands (ev): 0.2861 0.3542 5.7629 5.7921 6.2683 6.3140 6.5556 6.5837 8.6109 8.8238 9.6314 9.6522 10.2980 10.6325 14.4417 14.6580 14.9227 14.9927 19.0609 19.1103 22.4258 22.4792 k = 0.5396 0.1743 0.2688 ( 803 PWs) bands (ev): 0.2979 0.3713 5.7573 5.7939 6.2741 6.3242 6.5746 6.5980 8.5977 8.8257 9.6290 9.6506 10.2845 10.6453 14.3631 14.6028 14.8876 14.9725 19.1385 19.1893 22.4432 22.4986 k = 0.5427 0.1655 0.2738 ( 803 PWs) bands (ev): 0.3106 0.3890 5.7498 5.7944 6.2816 6.3368 6.5960 6.6141 8.5834 8.8262 9.6258 9.6459 10.2748 10.6595 14.2811 14.5439 14.8500 14.9498 19.2208 19.2725 22.4602 22.5170 k = 0.5457 0.1567 0.2788 ( 801 PWs) bands (ev): 0.3240 0.4075 5.7403 5.7936 6.2913 6.3521 6.6197 6.6321 8.5680 8.8252 9.6218 9.6374 10.2697 10.6754 14.1961 14.4814 14.8101 14.9248 19.3074 19.3596 22.4763 22.5339 k = 0.5488 0.1479 0.2838 ( 805 PWs) bands (ev): 0.3382 0.4264 5.7288 5.7910 6.3032 6.3702 6.6458 6.6519 8.5514 8.8226 9.6168 9.6243 10.2700 10.6930 14.1082 14.4152 14.7680 14.8973 19.3980 19.4503 22.4910 22.5485 k = 0.5518 0.1391 0.2888 ( 804 PWs) bands (ev): 0.3530 0.4459 5.7154 5.7867 6.3176 6.3914 6.6736 6.6742 8.5335 8.8185 9.6063 9.6109 10.2762 10.7125 14.0176 14.3457 14.7239 14.8674 19.4922 19.5442 22.5038 22.5605 k = 0.5549 0.1303 0.2937 ( 803 PWs) bands (ev): 0.3683 0.4658 5.7002 5.7805 6.3348 6.4156 6.6973 6.7048 8.5143 8.8127 9.5831 9.6042 10.2885 10.7338 13.9245 14.2730 14.6778 14.8352 19.5897 19.6410 22.5142 22.5693 k = 0.5579 0.1215 0.2987 ( 807 PWs) bands (ev): 0.3841 0.4860 5.6833 5.7724 6.3547 6.4429 6.7229 6.7376 8.4937 8.8054 9.5549 9.5967 10.3067 10.7571 13.8292 14.1974 14.6299 14.8006 19.6902 19.7403 22.5215 22.5742 k = 0.5610 0.1127 0.3037 ( 805 PWs) bands (ev): 0.4003 0.5064 5.6651 5.7625 6.3774 6.4734 6.7504 6.7725 8.4718 8.7966 9.5221 9.5885 10.3305 10.7822 13.7320 14.1191 14.5803 14.7638 19.7933 19.8418 22.5253 22.5750 k = 0.5640 0.1039 0.3087 ( 805 PWs) bands (ev): 0.4168 0.5269 5.6455 5.7508 6.4029 6.5068 6.7797 6.8094 8.4485 8.7862 9.4854 9.5798 10.3594 10.8090 13.6330 14.0383 14.5290 14.7248 19.8985 19.9450 22.5251 22.5712 k = 0.5671 0.0951 0.3137 ( 803 PWs) bands (ev): 0.4336 0.5473 5.6249 5.7375 6.4312 6.5433 6.8109 6.8482 8.4239 8.7743 9.4453 9.5707 10.3927 10.8373 13.5323 13.9554 14.4762 14.6836 20.0056 20.0496 22.5205 22.5627 k = 0.5701 0.0863 0.3186 ( 803 PWs) bands (ev): 0.4504 0.5677 5.6034 5.7227 6.4620 6.5827 6.8438 6.8890 8.3980 8.7608 9.4025 9.5614 10.4300 10.8669 13.4305 13.8708 14.4220 14.6403 20.1140 20.1551 22.5115 22.5496 k = 0.5732 0.0774 0.3236 ( 801 PWs) bands (ev): 0.4672 0.5879 5.5811 5.7066 6.4953 6.6249 6.8783 6.9315 8.3710 8.7456 9.3578 9.5520 10.4705 10.8976 13.3276 13.7848 14.3665 14.5951 20.2232 20.2609 22.4979 22.5320 k = 0.5762 0.0686 0.3286 ( 801 PWs) bands (ev): 0.4840 0.6078 5.5583 5.6894 6.5309 6.6698 6.9144 6.9759 8.3431 8.7287 9.3117 9.5429 10.5139 10.9288 13.2241 13.6979 14.3097 14.5479 20.3329 20.3667 22.4799 22.5106 k = 0.5793 0.0598 0.3336 ( 801 PWs) bands (ev): 0.5007 0.6273 5.5351 5.6711 6.5685 6.7173 6.9519 7.0219 8.3143 8.7100 9.2651 9.5341 10.5595 10.9603 13.1202 13.6105 14.2519 14.4990 20.4424 20.4719 22.4579 22.4859 k = 0.5823 0.0510 0.3385 ( 805 PWs) bands (ev): 0.5171 0.6462 5.5116 5.6520 6.6080 6.7672 6.9907 7.0697 8.2851 8.6891 9.2187 9.5259 10.6067 10.9916 13.0163 13.5232 14.1930 14.4484 20.5511 20.5757 22.4325 22.4587 k = 0.5854 0.0422 0.3435 ( 800 PWs) bands (ev): 0.5332 0.6646 5.4879 5.6322 6.6489 6.8191 7.0308 7.1192 8.2556 8.6658 9.1732 9.5185 10.6552 11.0221 12.9129 13.4368 14.1335 14.3964 20.6586 20.6777 22.4044 22.4299 k = 0.5884 0.0334 0.3485 ( 799 PWs) bands (ev): 0.5489 0.6823 5.4641 5.6118 6.6909 6.8729 7.0718 7.1705 8.2264 8.6398 9.1296 9.5121 10.7044 11.0511 12.8105 13.3517 14.0734 14.3430 20.7639 20.7771 22.3744 22.4004 k = 0.5915 0.0246 0.3535 ( 798 PWs) bands (ev): 0.5641 0.6993 5.4403 5.5908 6.7337 6.9279 7.1136 7.2237 8.1980 8.6107 9.0887 9.5068 10.7535 11.0778 12.7097 13.2690 14.0129 14.2884 20.8664 20.8729 22.3436 22.3714 k = 0.5945 0.0158 0.3585 ( 798 PWs) bands (ev): 0.5788 0.7154 5.4165 5.5695 6.7767 6.9836 7.1559 7.2789 8.1709 8.5784 9.0512 9.5028 10.8018 11.1015 12.6113 13.1895 13.9522 14.2329 20.9643 20.9649 22.3129 22.3437 k = 0.5976 0.0070 0.3634 ( 798 PWs) bands (ev): 0.5928 0.7306 5.3930 5.5477 6.8195 7.0394 7.1981 7.3365 8.1461 8.5427 9.0178 9.5003 10.8486 11.1211 12.5163 13.1144 13.8915 14.1765 21.0502 21.0584 22.2836 22.3185 k = 0.6006-0.0018 0.3684 ( 798 PWs) bands (ev): 0.6061 0.7448 5.3696 5.5258 6.8615 7.0944 7.2397 7.3966 8.1247 8.5038 8.9889 9.4994 10.8926 11.1356 12.4258 13.0447 13.8311 14.1196 21.1295 21.1456 22.2569 22.2969 k = 0.6037-0.0106 0.3734 ( 802 PWs) bands (ev): 0.6186 0.7579 5.3464 5.5035 6.9021 7.1476 7.2798 7.4596 8.1078 8.4619 8.9649 9.5002 10.9325 11.1439 12.3412 12.9816 13.7713 14.0623 21.2008 21.2250 22.2343 22.2802 k = 0.6067-0.0194 0.3784 ( 806 PWs) bands (ev): 0.6303 0.7698 5.3235 5.4811 6.9407 7.1983 7.3172 7.5253 8.0972 8.4180 8.9458 9.5028 10.9668 11.1451 12.2645 12.9264 13.7123 14.0049 21.2627 21.2948 22.2173 22.2694 k = 0.6098-0.0282 0.3834 ( 804 PWs) bands (ev): 0.6412 0.7806 5.3009 5.4585 6.9767 7.2456 7.3506 7.5937 8.0946 8.3730 8.9316 9.5073 10.9934 11.1381 12.1979 12.8800 13.6546 13.9476 21.3143 21.3534 22.2075 22.2657 k = 0.6128-0.0370 0.3883 ( 804 PWs) bands (ev): 0.6510 0.7902 5.2786 5.4358 7.0094 7.2887 7.3788 7.6637 8.1017 8.3287 8.9219 9.5137 11.0102 11.1223 12.1435 12.8431 13.5985 13.8908 21.3544 21.3989 22.2062 22.2696 k = 0.6159-0.0458 0.3933 ( 802 PWs) bands (ev): 0.6599 0.7984 5.2566 5.4130 7.0383 7.3271 7.4009 7.7333 8.1199 8.2874 8.9168 9.5220 11.0154 11.0974 12.1036 12.8163 13.5445 13.8348 21.3828 21.4306 22.2140 22.2812 k = 0.6189-0.0546 0.3983 ( 802 PWs) bands (ev): 0.6676 0.8053 5.2349 5.3900 7.0626 7.3603 7.4165 7.7989 8.1497 8.2534 8.9159 9.5323 11.0078 11.0636 12.0798 12.7994 13.4932 13.7797 21.3996 21.4482 22.2304 22.3000 k = 0.6220-0.0634 0.4033 ( 798 PWs) bands (ev): 0.6743 0.8108 5.2135 5.3669 7.0817 7.3879 7.4263 7.8531 8.1908 8.2341 8.9190 9.5443 10.9875 11.0217 12.0724 12.7918 13.4451 13.7261 21.4058 21.4530 22.2543 22.3247 k = 0.6250-0.0722 0.4082 ( 798 PWs) bands (ev): 0.6798 0.8149 5.1924 5.3437 7.0952 7.4095 7.4316 7.8859 8.2396 8.2421 8.9261 9.5581 10.9559 10.9727 12.0803 12.7925 13.4011 13.6742 21.4026 21.4464 22.2834 22.3538 k = 0.6250-0.0722 0.4082 ( 798 PWs) bands (ev): 0.6798 0.8149 5.1924 5.3437 7.0952 7.4095 7.4316 7.8859 8.2396 8.2421 8.9261 9.5581 10.9559 10.9727 12.0803 12.7925 13.4011 13.6742 21.4026 21.4464 22.2834 22.3538 k = 0.6198-0.0692 0.4168 ( 798 PWs) bands (ev): 0.6800 0.8151 5.1935 5.3451 7.0909 7.3960 7.4432 7.8847 8.2222 8.2639 8.9294 9.5589 10.9499 10.9763 12.0761 12.7902 13.3962 13.6823 21.4039 21.4500 22.2848 22.3550 k = 0.6146-0.0662 0.4253 ( 798 PWs) bands (ev): 0.6804 0.8158 5.1968 5.3495 7.0784 7.3738 7.4595 7.8807 8.2097 8.2902 8.9395 9.5614 10.9376 10.9813 12.0638 12.7832 13.3840 13.7045 21.4082 21.4602 22.2889 22.3588 k = 0.6094-0.0631 0.4338 ( 796 PWs) bands (ev): 0.6810 0.8169 5.2021 5.3569 7.0587 7.3491 7.4736 7.8728 8.2048 8.3191 8.9560 9.5653 10.9223 10.9842 12.0443 12.7705 13.3694 13.7360 21.4160 21.4763 22.2960 22.3651 k = 0.6042-0.0601 0.4423 ( 795 PWs) bands (ev): 0.6819 0.8185 5.2096 5.3671 7.0333 7.3228 7.4839 7.8602 8.2086 8.3505 8.9785 9.5707 10.9047 10.9840 12.0190 12.7511 13.3568 13.7727 21.4279 21.4973 22.3059 22.3739 k = 0.5990-0.0571 0.4508 ( 795 PWs) bands (ev): 0.6831 0.8204 5.2190 5.3801 7.0036 7.2950 7.4896 7.8427 8.2210 8.3842 9.0065 9.5772 10.8848 10.9802 11.9895 12.7245 13.3487 13.8118 21.4440 21.5225 22.3187 22.3852 k = 0.5938-0.0541 0.4593 ( 795 PWs) bands (ev): 0.6845 0.8227 5.2304 5.3960 6.9710 7.2662 7.4899 7.8211 8.2408 8.4207 9.0395 9.5848 10.8628 10.9719 11.9576 12.6908 13.3460 13.8513 21.4643 21.5511 22.3344 22.3990 k = 0.5885-0.0511 0.4678 ( 793 PWs) bands (ev): 0.6861 0.8254 5.2435 5.4145 6.9365 7.2366 7.4844 7.7965 8.2665 8.4603 9.0769 9.5930 10.8386 10.9586 11.9250 12.6508 13.3483 13.8901 21.4887 21.5826 22.3531 22.4154 k = 0.5833-0.0481 0.4763 ( 791 PWs) bands (ev): 0.6879 0.8283 5.2584 5.4357 6.9010 7.2066 7.4733 7.7700 8.2962 8.5031 9.1181 9.6016 10.8122 10.9397 11.8935 12.6058 13.3549 13.9274 21.5166 21.6161 22.3748 22.4342 k = 0.5781-0.0451 0.4848 ( 793 PWs) bands (ev): 0.6899 0.8315 5.2747 5.4594 6.8652 7.1765 7.4567 7.7422 8.3283 8.5494 9.1628 9.6104 10.7835 10.9146 11.8645 12.5571 13.3644 13.9626 21.5479 21.6510 22.3993 22.4552 k = 0.5729-0.0421 0.4933 ( 793 PWs) bands (ev): 0.6920 0.8349 5.2922 5.4854 6.8298 7.1466 7.4356 7.7138 8.3617 8.5991 9.2103 9.6189 10.7526 10.8830 11.8393 12.5061 13.3757 13.9953 21.5818 21.6867 22.4266 22.4785 k = 0.5677-0.0391 0.5018 ( 791 PWs) bands (ev): 0.6942 0.8385 5.3109 5.5135 6.7954 7.1171 7.4109 7.6849 8.3952 8.6522 9.2604 9.6268 10.7195 10.8448 11.8188 12.4539 13.3880 14.0253 21.6180 21.7225 22.4562 22.5037 k = 0.5625-0.0361 0.5103 ( 800 PWs) bands (ev): 0.6965 0.8422 5.3302 5.5435 6.7622 7.0881 7.3837 7.6556 8.4280 8.7083 9.3127 9.6339 10.6841 10.8002 11.8033 12.4015 13.4002 14.0523 21.6555 21.7576 22.4875 22.5304 k = 0.5573-0.0331 0.5188 ( 792 PWs) bands (ev): 0.6989 0.8460 5.3502 5.5751 6.7310 7.0597 7.3553 7.6260 8.4597 8.7670 9.3669 9.6396 10.6467 10.7500 11.7932 12.3498 13.4122 14.0765 21.6940 21.7920 22.5201 22.5583 k = 0.5521-0.0301 0.5273 ( 795 PWs) bands (ev): 0.7012 0.8497 5.3702 5.6079 6.7020 7.0318 7.3267 7.5960 8.4897 8.8279 9.4226 9.6435 10.6073 10.6949 11.7880 12.2994 13.4231 14.0976 21.7325 21.8248 22.5530 22.5865 k = 0.5469-0.0271 0.5358 ( 795 PWs) bands (ev): 0.7036 0.8534 5.3900 5.6414 6.6757 7.0045 7.2992 7.5659 8.5177 8.8904 9.4798 9.6453 10.5659 10.6365 11.7874 12.2509 13.4329 14.1158 21.7706 21.8559 22.5851 22.6142 k = 0.5417-0.0241 0.5443 ( 791 PWs) bands (ev): 0.7059 0.8569 5.4092 5.6749 6.6527 6.9775 7.2739 7.5357 8.5433 8.9539 9.5379 9.6445 10.5224 10.5765 11.7910 12.2047 13.4415 14.1311 21.8076 21.8850 22.6153 22.6405 k = 0.5365-0.0210 0.5528 ( 789 PWs) bands (ev): 0.7080 0.8603 5.4274 5.7078 6.6335 6.9507 7.2517 7.5057 8.5665 9.0178 9.5963 9.6411 10.4753 10.5181 11.7980 12.1613 13.4485 14.1437 21.8427 21.9119 22.6424 22.6644 k = 0.5312-0.0180 0.5613 ( 785 PWs) bands (ev): 0.7101 0.8634 5.4442 5.7392 6.6184 6.9242 7.2335 7.4764 8.5869 9.0814 9.6296 9.6596 10.4217 10.4665 11.8080 12.1208 13.4542 14.1538 21.8754 21.9364 22.6656 22.6849 k = 0.5260-0.0150 0.5698 ( 787 PWs) bands (ev): 0.7119 0.8662 5.4592 5.7682 6.6079 6.8982 7.2199 7.4480 8.6045 9.1436 9.6189 9.7180 10.3621 10.4231 11.8201 12.0837 13.4586 14.1616 21.9048 21.9580 22.6842 22.7010 k = 0.5208-0.0120 0.5784 ( 787 PWs) bands (ev): 0.7135 0.8686 5.4720 5.7936 6.6023 6.8733 7.2108 7.4215 8.6190 9.2035 9.6026 9.7771 10.3005 10.3865 11.8338 12.0503 13.4616 14.1673 21.9303 21.9767 22.6981 22.7125 k = 0.5156-0.0090 0.5869 ( 787 PWs) bands (ev): 0.7148 0.8706 5.4823 5.8144 6.6012 6.8503 7.2061 7.3977 8.6304 9.2592 9.5822 9.8350 10.2403 10.3563 11.8479 12.0213 13.4636 14.1711 21.9514 21.9922 22.7078 22.7194 k = 0.5104-0.0060 0.5954 ( 790 PWs) bands (ev): 0.7158 0.8720 5.4898 5.8299 6.6035 6.8310 7.2046 7.3781 8.6386 9.3077 9.5596 9.8891 10.1844 10.3332 11.8611 11.9977 13.4647 14.1735 21.9670 22.0040 22.7138 22.7222 k = 0.5052-0.0030 0.6039 ( 792 PWs) bands (ev): 0.7165 0.8730 5.4944 5.8393 6.6072 6.8175 7.2050 7.3647 8.6436 9.3436 9.5398 9.9334 10.1391 10.3184 11.8710 11.9817 13.4652 14.1746 21.9768 22.0115 22.7175 22.7220 k = 0.5000-0.0000 0.6124 ( 792 PWs) bands (ev): 0.7167 0.8733 5.4959 5.8425 6.6091 6.8126 7.2053 7.3599 8.6452 9.3574 9.5313 9.9526 10.1197 10.3132 11.8747 11.9760 13.4653 14.1750 21.9802 22.0142 22.7194 22.7206 k = 0.5000-0.0000 0.6124 ( 792 PWs) bands (ev): 0.7167 0.8733 5.4959 5.8425 6.6091 6.8126 7.2053 7.3599 8.6452 9.3574 9.5313 9.9526 10.1197 10.3132 11.8747 11.9760 13.4653 14.1750 21.9802 22.0142 22.7194 22.7206 k = 0.5000 0.0061 0.6037 ( 792 PWs) bands (ev): 0.7161 0.8727 5.4964 5.8428 6.6012 6.8149 7.2033 7.3691 8.6413 9.3295 9.5495 9.9158 10.1562 10.3248 11.8672 11.9861 13.4674 14.1767 21.9773 22.0119 22.7166 22.7233 k = 0.5000 0.0123 0.5950 ( 792 PWs) bands (ev): 0.7145 0.8709 5.4979 5.8440 6.5798 6.8187 7.2013 7.3934 8.6295 9.2670 9.5837 9.8451 10.2262 10.3583 11.8504 12.0108 13.4738 14.1819 21.9687 22.0050 22.7131 22.7261 k = 0.5000 0.0184 0.5863 ( 786 PWs) bands (ev): 0.7117 0.8679 5.5004 5.8459 6.5499 6.8181 7.2063 7.4265 8.6093 9.1915 9.6149 9.7697 10.3021 10.4098 11.8315 12.0439 13.4844 14.1905 21.9542 21.9932 22.7097 22.7286 k = 0.5000 0.0246 0.5776 ( 784 PWs) bands (ev): 0.7079 0.8638 5.5039 5.8485 6.5154 6.8092 7.2225 7.4640 8.5799 9.1117 9.6328 9.7022 10.3773 10.4741 11.8144 12.0830 13.4991 14.2024 21.9332 21.9758 22.7064 22.7303 k = 0.5000 0.0307 0.5689 ( 784 PWs) bands (ev): 0.7029 0.8584 5.5083 5.8516 6.4788 6.7914 7.2501 7.5029 8.5407 9.0326 9.6034 9.6798 10.4490 10.5458 11.8014 12.1277 13.5176 14.2175 21.9053 21.9519 22.7031 22.7311 k = 0.5000 0.0369 0.5603 ( 786 PWs) bands (ev): 0.6969 0.8519 5.5136 5.8554 6.4416 6.7665 7.2873 7.5411 8.4911 8.9572 9.5434 9.6887 10.5142 10.6207 11.7947 12.1783 13.5398 14.2354 21.8699 21.9210 22.7000 22.7308 k = 0.5000 0.0430 0.5516 ( 792 PWs) bands (ev): 0.6899 0.8443 5.5198 5.8595 6.4050 6.7369 7.3315 7.5768 8.4312 8.8879 9.4854 9.6985 10.5705 10.6952 11.7965 12.2354 13.5653 14.2561 21.8264 21.8820 22.6970 22.7293 k = 0.5000 0.0491 0.5429 ( 792 PWs) bands (ev): 0.6818 0.8355 5.5269 5.8640 6.3696 6.7045 7.3805 7.6082 8.3621 8.8260 9.4338 9.7065 10.6163 10.7656 11.8094 12.2994 13.5940 14.2793 21.7744 21.8345 22.6943 22.7267 k = 0.5000 0.0553 0.5342 ( 794 PWs) bands (ev): 0.6728 0.8256 5.5349 5.8686 6.3359 6.6708 7.4326 7.6336 8.2853 8.7726 9.3892 9.7130 10.6507 10.8281 11.8357 12.3707 13.6255 14.3047 21.7136 21.7779 22.6916 22.7233 k = 0.5000 0.0614 0.5255 ( 794 PWs) bands (ev): 0.6628 0.8146 5.5436 5.8731 6.3046 6.6368 7.4863 7.6515 8.2030 8.7287 9.3516 9.7182 10.6739 10.8799 11.8772 12.4491 13.6596 14.3322 21.6441 21.7121 22.6887 22.7196 k = 0.5000 0.0676 0.5168 ( 798 PWs) bands (ev): 0.6519 0.8026 5.5530 5.8772 6.2758 6.6031 7.5394 7.6613 8.1171 8.6950 9.3206 9.7225 10.6862 10.9196 11.9343 12.5343 13.6959 14.3614 21.5660 21.6372 22.6852 22.7161 k = 0.5000 0.0737 0.5081 ( 798 PWs) bands (ev): 0.6402 0.7896 5.5632 5.8807 6.2502 6.5703 7.5861 7.6666 8.0297 8.6723 9.2955 9.7261 10.6885 10.9471 12.0062 12.6257 13.7343 14.3920 21.4800 21.5538 22.6811 22.7136 k = 0.5000 0.0798 0.4995 ( 796 PWs) bands (ev): 0.6277 0.7756 5.5739 5.8833 6.2279 6.5386 7.6057 7.6865 7.9428 8.6606 9.2759 9.7292 10.6820 10.9636 12.0911 12.7225 13.7744 14.4240 21.3868 21.4627 22.6764 22.7121 k = 0.5000 0.0860 0.4908 ( 798 PWs) bands (ev): 0.6144 0.7606 5.5852 5.8846 6.2094 6.5083 7.5892 7.7254 7.8619 8.6594 9.2612 9.7319 10.6679 10.9707 12.1864 12.8237 13.8159 14.4569 21.2874 21.3648 22.6711 22.7115 k = 0.5000 0.0921 0.4821 ( 798 PWs) bands (ev): 0.6004 0.7448 5.5970 5.8844 6.1949 6.4796 7.5546 7.7289 7.8251 8.6671 9.2512 9.7343 10.6476 10.9704 12.2897 12.9286 13.8588 14.4907 21.1827 21.2613 22.6656 22.7114 k = 0.5000 0.0983 0.4734 ( 802 PWs) bands (ev): 0.5857 0.7281 5.6091 5.8825 6.1844 6.4526 7.5095 7.6606 7.8634 8.6816 9.2457 9.7365 10.6223 10.9641 12.3989 13.0361 13.9025 14.5249 21.0738 21.1530 22.6600 22.7114 k = 0.5000 0.1044 0.4647 ( 802 PWs) bands (ev): 0.5705 0.7107 5.6216 5.8790 6.1779 6.4274 7.4572 7.5799 7.9161 8.7007 9.2446 9.7385 10.5934 10.9532 12.5120 13.1454 13.9472 14.5594 20.9617 21.0410 22.6543 22.7111 k = 0.5000 0.1106 0.4560 ( 800 PWs) bands (ev): 0.5547 0.6925 5.6343 5.8741 6.1752 6.4041 7.3998 7.4991 7.9707 8.7224 9.2482 9.7402 10.5617 10.9388 12.6279 13.2557 13.9926 14.5942 20.8471 20.9263 22.6485 22.7104 k = 0.5000 0.1167 0.4473 ( 798 PWs) bands (ev): 0.5386 0.6738 5.6470 5.8680 6.1757 6.3827 7.3393 7.4202 8.0251 8.7446 9.2563 9.7418 10.5284 10.9218 12.7453 13.3664 14.0383 14.6289 20.7310 20.8097 22.6424 22.7087 k = 0.5000 0.1228 0.4386 ( 802 PWs) bands (ev): 0.5220 0.6544 5.6598 5.8611 6.1789 6.3632 7.2768 7.3436 8.0785 8.7659 9.2691 9.7432 10.4942 10.9028 12.8632 13.4767 14.0844 14.6632 20.6139 20.6919 22.6358 22.7057 k = 0.5000 0.1290 0.4300 ( 804 PWs) bands (ev): 0.5052 0.6346 5.6725 5.8538 6.1845 6.3456 7.2137 7.2699 8.1304 8.7851 9.2864 9.7443 10.4598 10.8824 12.9811 13.5861 14.1307 14.6972 20.4965 20.5735 22.6286 22.7015 k = 0.5000 0.1351 0.4213 ( 802 PWs) bands (ev): 0.4882 0.6144 5.6849 5.8465 6.1917 6.3299 7.1509 7.1991 8.1806 8.8016 9.3078 9.7451 10.4261 10.8612 13.0983 13.6940 14.1771 14.7305 20.3795 20.4553 22.6206 22.6958 k = 0.5000 0.1413 0.4126 ( 802 PWs) bands (ev): 0.4711 0.5938 5.6970 5.8394 6.2001 6.3161 7.0891 7.1314 8.2287 8.8151 9.3327 9.7456 10.3937 10.8396 13.2144 13.8001 14.2234 14.7631 20.2633 20.3377 22.6118 22.6886 k = 0.5000 0.1474 0.4039 ( 802 PWs) bands (ev): 0.4539 0.5731 5.7087 5.8326 6.2093 6.3042 7.0291 7.0668 8.2746 8.8256 9.3601 9.7454 10.3633 10.8178 13.3290 13.9038 14.2695 14.7947 20.1484 20.2213 22.6019 22.6796 k = 0.5000 0.1536 0.3952 ( 804 PWs) bands (ev): 0.4368 0.5521 5.7197 5.8264 6.2188 6.2941 6.9713 7.0055 8.3181 8.8334 9.3892 9.7447 10.3355 10.7963 13.4417 14.0048 14.3152 14.8253 20.0351 20.1064 22.5908 22.6688 k = 0.5000 0.1597 0.3865 ( 804 PWs) bands (ev): 0.4198 0.5312 5.7300 5.8207 6.2283 6.2859 6.9161 6.9474 8.3589 8.8389 9.4190 9.7431 10.3111 10.7753 13.5522 14.1027 14.3606 14.8546 19.9238 19.9935 22.5787 22.6563 k = 0.5000 0.1658 0.3778 ( 802 PWs) bands (ev): 0.4030 0.5103 5.7395 5.8157 6.2372 6.2797 6.8639 6.8928 8.3971 8.8425 9.4485 9.7405 10.2906 10.7549 13.6604 14.1973 14.4055 14.8827 19.8150 19.8830 22.5654 22.6422 k = 0.5000 0.1720 0.3692 ( 806 PWs) bands (ev): 0.3866 0.4895 5.7481 5.8113 6.2448 6.2757 6.8148 6.8419 8.4323 8.8445 9.4768 9.7368 10.2745 10.7355 13.7660 14.2881 14.4496 14.9092 19.7088 19.7750 22.5507 22.6262 k = 0.5000 0.1781 0.3605 ( 806 PWs) bands (ev): 0.3705 0.4690 5.7556 5.8073 6.2501 6.2748 6.7691 6.7948 8.4648 8.8452 9.5033 9.7320 10.2633 10.7171 13.8688 14.3750 14.4931 14.9342 19.6057 19.6701 22.5352 22.6089 k = 0.5000 0.1843 0.3518 ( 806 PWs) bands (ev): 0.3550 0.4487 5.7620 5.8038 6.2525 6.2771 6.7267 6.7518 8.4943 8.8447 9.5274 9.7258 10.2571 10.6998 13.9686 14.4577 14.5358 14.9575 19.5059 19.5685 22.5187 22.5903 k = 0.5000 0.1904 0.3431 ( 806 PWs) bands (ev): 0.3399 0.4290 5.7673 5.8007 6.2531 6.2811 6.6877 6.7131 8.5210 8.8434 9.5488 9.7185 10.2561 10.6836 14.0653 14.5359 14.5775 14.9792 19.4098 19.4705 22.5014 22.5706 k = 0.5000 0.1965 0.3344 ( 806 PWs) bands (ev): 0.3256 0.4097 5.7713 5.7978 6.2530 6.2854 6.6523 6.6787 8.5450 8.8412 9.5674 9.7102 10.2599 10.6687 14.1587 14.6094 14.6184 14.9989 19.3176 19.3763 22.4835 22.5500 k = 0.5000 0.2027 0.3257 ( 804 PWs) bands (ev): 0.3119 0.3910 5.7743 5.7951 6.2530 6.2891 6.6205 6.6485 8.5664 8.8382 9.5830 9.7013 10.2680 10.6550 14.2487 14.6575 14.6786 15.0169 19.2296 19.2862 22.4651 22.5287 k = 0.5000 0.2088 0.3170 ( 806 PWs) bands (ev): 0.2991 0.3730 5.7761 5.7923 6.2531 6.2916 6.5923 6.6226 8.5854 8.8344 9.5958 9.6920 10.2798 10.6423 14.3350 14.6958 14.7423 15.0328 19.1460 19.2005 22.4466 22.5070 k = 0.5000 0.2150 0.3084 ( 804 PWs) bands (ev): 0.2871 0.3557 5.7769 5.7895 6.2535 6.2930 6.5679 6.6006 8.6023 8.8299 9.6061 9.6827 10.2947 10.6307 14.4176 14.7327 14.8009 15.0468 19.0673 19.1194 22.4282 22.4851 k = 0.5000 0.2211 0.2997 ( 804 PWs) bands (ev): 0.2761 0.3393 5.7768 5.7865 6.2539 6.2932 6.5472 6.5821 8.6174 8.8247 9.6142 9.6737 10.3118 10.6200 14.4963 14.7681 14.8540 15.0588 18.9937 19.0431 22.4101 22.4635 k = 0.5000 0.2273 0.2910 ( 804 PWs) bands (ev): 0.2661 0.3238 5.7760 5.7834 6.2544 6.2923 6.5302 6.5667 8.6309 8.8187 9.6202 9.6652 10.3306 10.6101 14.5708 14.8019 14.9015 15.0687 18.9255 18.9720 22.3927 22.4422 k = 0.5000 0.2334 0.2823 ( 804 PWs) bands (ev): 0.2571 0.3093 5.7746 5.7801 6.2549 6.2907 6.5166 6.5541 8.6431 8.8119 9.6246 9.6576 10.3503 10.6007 14.6410 14.8341 14.9433 15.0766 18.8629 18.9063 22.3763 22.4217 k = 0.5000 0.2395 0.2736 ( 800 PWs) bands (ev): 0.2492 0.2958 5.7728 5.7767 6.2554 6.2885 6.5062 6.5436 8.6543 8.8045 9.6276 9.6508 10.3705 10.5917 14.7067 14.8644 14.9791 15.0824 18.8063 18.8463 22.3611 22.4022 k = 0.5000 0.2457 0.2649 ( 800 PWs) bands (ev): 0.2425 0.2834 5.7706 5.7733 6.2559 6.2859 6.4987 6.5349 8.6648 8.7965 9.6294 9.6451 10.3906 10.5829 14.7676 14.8928 15.0087 15.0864 18.7560 18.7921 22.3473 22.3839 k = 0.5000 0.2518 0.2562 ( 798 PWs) bands (ev): 0.2370 0.2722 5.7684 5.7701 6.2565 6.2830 6.4937 6.5275 8.6747 8.7880 9.6304 9.6403 10.4103 10.5740 14.8235 14.9193 15.0320 15.0884 18.7122 18.7440 22.3353 22.3671 k = 0.5000 0.2580 0.2476 ( 796 PWs) bands (ev): 0.2328 0.2622 5.7661 5.7672 6.2574 6.2800 6.4909 6.5211 8.6843 8.7790 9.6308 9.6365 10.4294 10.5649 14.8742 14.9437 15.0486 15.0888 18.6752 18.7024 22.3251 22.3520 k = 0.5000 0.2641 0.2389 ( 794 PWs) bands (ev): 0.2298 0.2533 5.7641 5.7646 6.2584 6.2770 6.4898 6.5155 8.6937 8.7697 9.6307 9.6336 10.4477 10.5554 14.9192 14.9659 15.0585 15.0877 18.6451 18.6674 22.3171 22.3389 k = 0.5000 0.2702 0.2302 ( 796 PWs) bands (ev): 0.2281 0.2458 5.7623 5.7625 6.2598 6.2740 6.4903 6.5103 8.7031 8.7602 9.6303 9.6315 10.4649 10.5453 14.9580 14.9856 15.0621 15.0848 18.6222 18.6392 22.3113 22.3278 k = 0.5000 0.2764 0.2215 ( 796 PWs) bands (ev): 0.2277 0.2395 5.7609 5.7609 6.2615 6.2712 6.4919 6.5057 8.7124 8.7506 9.6298 9.6302 10.4811 10.5345 14.9901 15.0026 15.0611 15.0794 18.6066 18.6181 22.3079 22.3190 k = 0.5000 0.2825 0.2128 ( 796 PWs) bands (ev): 0.2287 0.2346 5.7600 5.7600 6.2635 6.2684 6.4944 6.5014 8.7218 8.7410 9.6295 9.6295 10.4960 10.5227 15.0132 15.0157 15.0588 15.0710 18.5984 18.6042 22.3070 22.3125 k = 0.5000 0.2887 0.2041 ( 796 PWs) bands (ev): 0.2310 0.2310 5.7597 5.7597 6.2659 6.2659 6.4976 6.4976 8.7314 8.7314 9.6293 9.6293 10.5099 10.5099 15.0218 15.0218 15.0619 15.0619 18.5976 18.5976 22.3085 22.3085 k = 0.5000 0.2887 0.2041 ( 796 PWs) bands (ev): 0.2310 0.2310 5.7597 5.7597 6.2659 6.2659 6.4976 6.4976 8.7314 8.7314 9.6293 9.6293 10.5099 10.5099 15.0218 15.0218 15.0619 15.0619 18.5976 18.5976 22.3085 22.3085 k = 0.4970 0.2869 0.2141 ( 796 PWs) bands (ev): 0.2287 0.2346 5.7600 5.7600 6.2636 6.2684 6.4944 6.5014 8.7219 8.7409 9.6295 9.6295 10.4962 10.5226 15.0134 15.0157 15.0589 15.0709 18.5984 18.6041 22.3070 22.3125 k = 0.4939 0.2852 0.2240 ( 796 PWs) bands (ev): 0.2277 0.2395 5.7608 5.7610 6.2616 6.2711 6.4919 6.5056 8.7126 8.7504 9.6299 9.6301 10.4813 10.5343 14.9909 15.0021 15.0615 15.0790 18.6064 18.6178 22.3079 22.3189 k = 0.4909 0.2834 0.2340 ( 796 PWs) bands (ev): 0.2281 0.2456 5.7621 5.7626 6.2599 6.2740 6.4903 6.5102 8.7033 8.7600 9.6306 9.6312 10.4653 10.5451 14.9599 14.9841 15.0646 15.0830 18.6218 18.6387 22.3112 22.3276 k = 0.4878 0.2816 0.2440 ( 794 PWs) bands (ev): 0.2297 0.2531 5.7637 5.7648 6.2585 6.2769 6.4898 6.5153 8.6940 8.7694 9.6314 9.6328 10.4482 10.5552 14.9224 14.9624 15.0661 15.0824 18.6443 18.6665 22.3169 22.3385 k = 0.4848 0.2799 0.2539 ( 798 PWs) bands (ev): 0.2327 0.2618 5.7655 5.7676 6.2576 6.2800 6.4907 6.5208 8.6848 8.7786 9.6323 9.6348 10.4301 10.5646 14.8790 14.9371 15.0653 15.0768 18.6740 18.7010 22.3248 22.3515 k = 0.4817 0.2781 0.2639 ( 798 PWs) bands (ev): 0.2368 0.2717 5.7672 5.7709 6.2571 6.2831 6.4934 6.5269 8.6754 8.7874 9.6331 9.6374 10.4112 10.5737 14.8304 14.9084 15.0623 15.0666 18.7105 18.7420 22.3348 22.3663 k = 0.4787 0.2764 0.2738 ( 800 PWs) bands (ev): 0.2422 0.2828 5.7687 5.7745 6.2571 6.2864 6.4979 6.5336 8.6658 8.7957 9.6338 9.6403 10.3916 10.5826 14.7767 14.8760 15.0519 15.0568 18.7537 18.7893 22.3467 22.3828 k = 0.4756 0.2746 0.2838 ( 802 PWs) bands (ev): 0.2488 0.2951 5.7696 5.7784 6.2576 6.2900 6.5046 6.5413 8.6559 8.8033 9.6342 9.6435 10.3717 10.5915 14.7182 14.8400 15.0332 15.0489 18.8033 18.8426 22.3602 22.4006 k = 0.4726 0.2728 0.2937 ( 802 PWs) bands (ev): 0.2565 0.3084 5.7698 5.7823 6.2588 6.2943 6.5137 6.5499 8.6456 8.8100 9.6343 9.6467 10.3518 10.6007 14.6553 14.8002 15.0106 15.0385 18.8592 18.9017 22.3753 22.4195 k = 0.4695 0.2711 0.3037 ( 800 PWs) bands (ev): 0.2654 0.3227 5.7689 5.7861 6.2609 6.2994 6.5252 6.5598 8.6348 8.8158 9.6339 9.6496 10.3324 10.6104 14.5880 14.7567 14.9845 15.0258 18.9209 18.9662 22.3914 22.4392 k = 0.4665 0.2693 0.3137 ( 800 PWs) bands (ev): 0.2753 0.3380 5.7667 5.7894 6.2640 6.3059 6.5392 6.5710 8.6232 8.8204 9.6330 9.6516 10.3142 10.6210 14.5168 14.7093 14.9551 15.0105 18.9883 19.0358 22.4084 22.4593 k = 0.4634 0.2676 0.3236 ( 803 PWs) bands (ev): 0.2861 0.3542 5.7629 5.7921 6.2683 6.3140 6.5556 6.5837 8.6109 8.8238 9.6314 9.6522 10.2980 10.6325 14.4417 14.6580 14.9227 14.9927 19.0609 19.1103 22.4258 22.4792 k = 0.4604 0.2658 0.3336 ( 803 PWs) bands (ev): 0.2979 0.3713 5.7573 5.7939 6.2741 6.3242 6.5746 6.5980 8.5977 8.8257 9.6290 9.6506 10.2845 10.6453 14.3631 14.6028 14.8876 14.9725 19.1385 19.1893 22.4432 22.4986 k = 0.4573 0.2640 0.3435 ( 803 PWs) bands (ev): 0.3106 0.3890 5.7498 5.7944 6.2816 6.3368 6.5960 6.6141 8.5834 8.8262 9.6258 9.6459 10.2748 10.6595 14.2811 14.5439 14.8500 14.9498 19.2208 19.2725 22.4602 22.5170 k = 0.4543 0.2623 0.3535 ( 801 PWs) bands (ev): 0.3240 0.4075 5.7403 5.7936 6.2913 6.3521 6.6197 6.6321 8.5680 8.8252 9.6218 9.6374 10.2697 10.6754 14.1961 14.4814 14.8101 14.9248 19.3074 19.3596 22.4763 22.5339 k = 0.4512 0.2605 0.3634 ( 805 PWs) bands (ev): 0.3382 0.4264 5.7288 5.7910 6.3032 6.3702 6.6458 6.6519 8.5514 8.8226 9.6168 9.6243 10.2700 10.6930 14.1082 14.4152 14.7680 14.8973 19.3980 19.4503 22.4910 22.5485 k = 0.4482 0.2588 0.3734 ( 804 PWs) bands (ev): 0.3530 0.4459 5.7154 5.7867 6.3176 6.3914 6.6736 6.6742 8.5335 8.8185 9.6063 9.6109 10.2762 10.7125 14.0176 14.3457 14.7239 14.8674 19.4922 19.5442 22.5038 22.5605 k = 0.4451 0.2570 0.3834 ( 803 PWs) bands (ev): 0.3683 0.4658 5.7002 5.7805 6.3348 6.4156 6.6973 6.7048 8.5143 8.8127 9.5831 9.6042 10.2885 10.7338 13.9245 14.2730 14.6778 14.8352 19.5897 19.6410 22.5142 22.5693 k = 0.4421 0.2552 0.3933 ( 807 PWs) bands (ev): 0.3841 0.4860 5.6833 5.7724 6.3547 6.4429 6.7229 6.7376 8.4937 8.8054 9.5549 9.5967 10.3067 10.7571 13.8292 14.1974 14.6299 14.8006 19.6902 19.7403 22.5215 22.5742 k = 0.4390 0.2535 0.4033 ( 805 PWs) bands (ev): 0.4003 0.5064 5.6651 5.7625 6.3774 6.4734 6.7504 6.7725 8.4718 8.7966 9.5221 9.5885 10.3305 10.7822 13.7320 14.1191 14.5803 14.7638 19.7933 19.8418 22.5253 22.5750 k = 0.4360 0.2517 0.4132 ( 805 PWs) bands (ev): 0.4168 0.5269 5.6455 5.7508 6.4029 6.5068 6.7797 6.8094 8.4485 8.7862 9.4854 9.5798 10.3594 10.8090 13.6330 14.0383 14.5290 14.7248 19.8985 19.9450 22.5251 22.5712 k = 0.4329 0.2500 0.4232 ( 803 PWs) bands (ev): 0.4336 0.5473 5.6249 5.7375 6.4312 6.5433 6.8109 6.8482 8.4239 8.7743 9.4453 9.5707 10.3927 10.8373 13.5323 13.9554 14.4762 14.6836 20.0056 20.0496 22.5205 22.5627 k = 0.4299 0.2482 0.4331 ( 803 PWs) bands (ev): 0.4504 0.5677 5.6034 5.7227 6.4620 6.5827 6.8438 6.8890 8.3980 8.7608 9.4025 9.5614 10.4300 10.8669 13.4305 13.8708 14.4220 14.6403 20.1140 20.1551 22.5115 22.5496 k = 0.4268 0.2464 0.4431 ( 801 PWs) bands (ev): 0.4672 0.5879 5.5811 5.7066 6.4953 6.6249 6.8783 6.9315 8.3710 8.7456 9.3578 9.5520 10.4705 10.8976 13.3276 13.7848 14.3665 14.5951 20.2232 20.2609 22.4979 22.5320 k = 0.4238 0.2447 0.4531 ( 801 PWs) bands (ev): 0.4840 0.6078 5.5583 5.6894 6.5309 6.6698 6.9144 6.9759 8.3431 8.7287 9.3117 9.5429 10.5139 10.9288 13.2241 13.6979 14.3097 14.5479 20.3329 20.3667 22.4799 22.5106 k = 0.4207 0.2429 0.4630 ( 801 PWs) bands (ev): 0.5007 0.6273 5.5351 5.6711 6.5685 6.7173 6.9519 7.0219 8.3143 8.7100 9.2651 9.5341 10.5595 10.9603 13.1202 13.6105 14.2519 14.4990 20.4424 20.4719 22.4579 22.4859 k = 0.4177 0.2411 0.4730 ( 805 PWs) bands (ev): 0.5171 0.6462 5.5116 5.6520 6.6080 6.7672 6.9907 7.0697 8.2851 8.6891 9.2187 9.5259 10.6067 10.9916 13.0163 13.5232 14.1930 14.4484 20.5511 20.5757 22.4325 22.4587 k = 0.4146 0.2394 0.4829 ( 800 PWs) bands (ev): 0.5332 0.6646 5.4879 5.6322 6.6489 6.8191 7.0308 7.1192 8.2556 8.6658 9.1732 9.5185 10.6552 11.0221 12.9129 13.4368 14.1335 14.3964 20.6586 20.6777 22.4044 22.4299 k = 0.4116 0.2376 0.4929 ( 799 PWs) bands (ev): 0.5489 0.6823 5.4641 5.6118 6.6909 6.8729 7.0718 7.1705 8.2264 8.6398 9.1296 9.5121 10.7044 11.0511 12.8105 13.3517 14.0734 14.3430 20.7639 20.7771 22.3744 22.4004 k = 0.4085 0.2359 0.5028 ( 798 PWs) bands (ev): 0.5641 0.6993 5.4403 5.5908 6.7337 6.9279 7.1136 7.2237 8.1980 8.6107 9.0887 9.5068 10.7535 11.0778 12.7097 13.2690 14.0129 14.2884 20.8664 20.8729 22.3436 22.3714 k = 0.4055 0.2341 0.5128 ( 798 PWs) bands (ev): 0.5788 0.7154 5.4165 5.5695 6.7767 6.9836 7.1559 7.2789 8.1709 8.5784 9.0512 9.5028 10.8018 11.1015 12.6113 13.1895 13.9522 14.2329 20.9643 20.9649 22.3129 22.3437 k = 0.4024 0.2323 0.5228 ( 798 PWs) bands (ev): 0.5928 0.7306 5.3930 5.5477 6.8195 7.0394 7.1981 7.3365 8.1461 8.5427 9.0178 9.5003 10.8486 11.1211 12.5163 13.1144 13.8915 14.1765 21.0502 21.0584 22.2836 22.3185 k = 0.3994 0.2306 0.5327 ( 798 PWs) bands (ev): 0.6061 0.7448 5.3696 5.5258 6.8615 7.0944 7.2397 7.3966 8.1247 8.5038 8.9889 9.4994 10.8926 11.1356 12.4258 13.0447 13.8311 14.1196 21.1295 21.1456 22.2569 22.2969 k = 0.3963 0.2288 0.5427 ( 802 PWs) bands (ev): 0.6186 0.7579 5.3464 5.5035 6.9021 7.1476 7.2798 7.4596 8.1078 8.4619 8.9649 9.5002 10.9325 11.1439 12.3412 12.9816 13.7713 14.0623 21.2008 21.2250 22.2343 22.2802 k = 0.3933 0.2271 0.5526 ( 806 PWs) bands (ev): 0.6303 0.7698 5.3235 5.4811 6.9407 7.1983 7.3172 7.5253 8.0972 8.4180 8.9458 9.5028 10.9668 11.1451 12.2645 12.9264 13.7123 14.0049 21.2627 21.2948 22.2173 22.2694 k = 0.3902 0.2253 0.5626 ( 804 PWs) bands (ev): 0.6412 0.7806 5.3009 5.4585 6.9767 7.2456 7.3506 7.5937 8.0946 8.3730 8.9316 9.5073 10.9934 11.1381 12.1979 12.8800 13.6546 13.9476 21.3143 21.3534 22.2075 22.2657 k = 0.3872 0.2235 0.5725 ( 804 PWs) bands (ev): 0.6510 0.7902 5.2786 5.4358 7.0094 7.2887 7.3788 7.6637 8.1017 8.3287 8.9219 9.5137 11.0102 11.1223 12.1435 12.8431 13.5985 13.8908 21.3544 21.3989 22.2062 22.2696 k = 0.3841 0.2218 0.5825 ( 802 PWs) bands (ev): 0.6599 0.7984 5.2566 5.4130 7.0383 7.3271 7.4009 7.7333 8.1199 8.2874 8.9168 9.5220 11.0154 11.0974 12.1036 12.8163 13.5446 13.8348 21.3828 21.4306 22.2140 22.2812 k = 0.3811 0.2200 0.5925 ( 802 PWs) bands (ev): 0.6676 0.8053 5.2349 5.3900 7.0626 7.3603 7.4165 7.7989 8.1497 8.2534 8.9159 9.5323 11.0078 11.0636 12.0798 12.7994 13.4932 13.7797 21.3996 21.4482 22.2304 22.3000 k = 0.3780 0.2183 0.6024 ( 798 PWs) bands (ev): 0.6743 0.8108 5.2135 5.3669 7.0817 7.3879 7.4263 7.8531 8.1908 8.2341 8.9190 9.5443 10.9875 11.0217 12.0724 12.7918 13.4451 13.7261 21.4058 21.4530 22.2543 22.3247 k = 0.3750 0.2165 0.6124 ( 798 PWs) bands (ev): 0.6798 0.8149 5.1924 5.3437 7.0952 7.4095 7.4316 7.8859 8.2396 8.2421 8.9261 9.5581 10.9559 10.9727 12.0803 12.7925 13.4011 13.6742 21.4026 21.4464 22.2834 22.3538 k = 0.6250-0.0722 0.4082 ( 798 PWs) bands (ev): 0.6798 0.8149 5.1924 5.3437 7.0952 7.4095 7.4316 7.8859 8.2396 8.2421 8.9261 9.5581 10.9559 10.9727 12.0803 12.7925 13.4011 13.6742 21.4026 21.4464 22.2834 22.3538 k = 0.6198-0.0812 0.4082 ( 798 PWs) bands (ev): 0.6879 0.8202 5.1567 5.3034 7.1123 7.4388 7.4399 7.9102 8.2839 8.3394 8.9427 9.5831 10.8847 10.8963 12.1044 12.7960 13.3325 13.5876 21.3893 21.4260 22.3344 22.4046 k = 0.6146-0.0902 0.4082 ( 802 PWs) bands (ev): 0.6954 0.8245 5.1209 5.2625 7.1277 7.4487 7.4678 7.9224 8.3404 8.4390 8.9624 9.6082 10.7991 10.8427 12.1252 12.7910 13.2701 13.5021 21.3747 21.4041 22.3818 22.4517 k = 0.6094-0.0992 0.4082 ( 798 PWs) bands (ev): 0.7024 0.8281 5.0854 5.2212 7.1422 7.4617 7.4931 7.9290 8.4012 8.5396 8.9860 9.6333 10.7165 10.7956 12.1427 12.7763 13.2153 13.4179 21.3593 21.3811 22.4259 22.4953 k = 0.6042-0.1083 0.4082 ( 798 PWs) bands (ev): 0.7089 0.8308 5.0502 5.1798 7.1562 7.4775 7.5158 7.9342 8.4599 8.6395 9.0144 9.6581 10.6374 10.7556 12.1566 12.7511 13.1684 13.3350 21.3427 21.3570 22.4661 22.5352 k = 0.5990-0.1173 0.4082 ( 794 PWs) bands (ev): 0.7150 0.8328 5.0155 5.1386 7.1705 7.4956 7.5360 7.9403 8.5126 8.7376 9.0483 9.6826 10.5626 10.7233 12.1670 12.7161 13.1291 13.2536 21.3251 21.3320 22.5028 22.5714 k = 0.5938-0.1263 0.4082 ( 794 PWs) bands (ev): 0.7206 0.8340 4.9816 5.0978 7.1855 7.5155 7.5540 7.9479 8.5566 8.8324 9.0881 9.7064 10.4932 10.6993 12.1738 12.6729 13.0956 13.1739 21.3061 21.3065 22.5359 22.6039 k = 0.5885-0.1353 0.4082 ( 794 PWs) bands (ev): 0.7259 0.8346 4.9485 5.0578 7.2017 7.5366 7.5700 7.9572 8.5912 8.9224 9.1334 9.7292 10.4305 10.6839 12.1771 12.6240 13.0658 13.0959 21.2797 21.2870 22.5655 22.6326 k = 0.5833-0.1443 0.4082 ( 794 PWs) bands (ev): 0.7308 0.8346 4.9165 5.0187 7.2196 7.5585 7.5847 7.9675 8.6166 9.0058 9.1827 9.7506 10.3764 10.6776 12.1770 12.5716 13.0199 13.0375 21.2530 21.2667 22.5918 22.6578 k = 0.5781-0.1534 0.4082 ( 796 PWs) bands (ev): 0.7355 0.8341 4.8858 4.9808 7.2392 7.5805 7.5984 7.9781 8.6344 9.0804 9.2346 9.7698 10.3332 10.6802 12.1736 12.5178 12.9459 13.0089 21.2262 21.2456 22.6150 22.6795 k = 0.5729-0.1624 0.4082 ( 788 PWs) bands (ev): 0.7399 0.8331 4.8564 4.9444 7.2608 7.6025 7.6116 7.9879 8.6463 9.1439 9.2871 9.7864 10.3035 10.6915 12.1675 12.4643 12.8742 12.9790 21.1996 21.2241 22.6353 22.6980 k = 0.5677-0.1714 0.4082 ( 790 PWs) bands (ev): 0.7441 0.8316 4.8286 4.9096 7.2844 7.6240 7.6245 7.9960 8.6542 9.1937 9.3388 9.7997 10.2897 10.7107 12.1589 12.4120 12.8048 12.9466 21.1734 21.2022 22.6529 22.7133 k = 0.5625-0.1804 0.4082 ( 790 PWs) bands (ev): 0.7481 0.8297 4.8025 4.8766 7.3100 7.6374 7.6447 8.0013 8.6600 9.2280 9.3886 9.8098 10.2933 10.7370 12.1486 12.3621 12.7378 12.9114 21.1481 21.1802 22.6682 22.7258 k = 0.5573-0.1894 0.4082 ( 784 PWs) bands (ev): 0.7519 0.8274 4.7782 4.8455 7.3376 7.6503 7.6643 8.0029 8.6653 9.2458 9.4361 9.8176 10.3139 10.7688 12.1372 12.3153 12.6734 12.8730 21.1239 21.1583 22.6813 22.7359 k = 0.5521-0.1985 0.4082 ( 786 PWs) bands (ev): 0.7556 0.8249 4.7558 4.8165 7.3672 7.6633 7.6827 7.9999 8.6715 9.2476 9.4808 9.8240 10.3494 10.8044 12.1255 12.2723 12.6118 12.8314 21.1010 21.1366 22.6925 22.7435 k = 0.5469-0.2075 0.4082 ( 788 PWs) bands (ev): 0.7593 0.8221 4.7355 4.7897 7.3985 7.6763 7.6995 7.9921 8.6799 9.2358 9.5226 9.8295 10.3966 10.8417 12.1149 12.2337 12.5531 12.7866 21.0798 21.1156 22.7022 22.7492 k = 0.5417-0.2165 0.4082 ( 788 PWs) bands (ev): 0.7628 0.8190 4.7174 4.7651 7.4316 7.6892 7.7147 7.9791 8.6911 9.2130 9.5618 9.8339 10.4523 10.8783 12.1064 12.2000 12.4976 12.7389 21.0605 21.0955 22.7104 22.7532 k = 0.5365-0.2255 0.4082 ( 790 PWs) bands (ev): 0.7664 0.8158 4.7015 4.7429 7.4662 7.7017 7.7280 7.9610 8.7059 9.1823 9.5983 9.8369 10.5133 10.9118 12.1014 12.1716 12.4458 12.6885 21.0434 21.0765 22.7175 22.7556 k = 0.5312-0.2345 0.4082 ( 790 PWs) bands (ev): 0.7699 0.8125 4.6879 4.7232 7.5022 7.7137 7.7393 7.9383 8.7242 9.1462 9.6324 9.8379 10.5770 10.9399 12.1010 12.1488 12.3982 12.6360 21.0287 21.0590 22.7237 22.7568 k = 0.5260-0.2436 0.4082 ( 790 PWs) bands (ev): 0.7734 0.8090 4.6768 4.7060 7.5394 7.7249 7.7486 7.9113 8.7462 9.1067 9.6641 9.8365 10.6411 10.9602 12.1058 12.1319 12.3558 12.5819 21.0165 21.0432 22.7291 22.7571 k = 0.5208-0.2526 0.4082 ( 790 PWs) bands (ev): 0.7769 0.8055 4.6681 4.6913 7.5775 7.7350 7.7557 7.8808 8.7717 9.0656 9.6934 9.8323 10.7037 10.9709 12.1153 12.1210 12.3205 12.5271 21.0069 21.0292 22.7338 22.7564 k = 0.5156-0.2616 0.4082 ( 790 PWs) bands (ev): 0.7804 0.8019 4.6619 4.6793 7.6164 7.7438 7.7606 7.8474 8.8004 9.0239 9.7203 9.8252 10.7630 10.9711 12.1159 12.1271 12.2956 12.4727 21.0002 21.0174 22.7381 22.7551 k = 0.5104-0.2706 0.4082 ( 790 PWs) bands (ev): 0.7839 0.7983 4.6582 4.6698 7.6556 7.7508 7.7633 7.8120 8.8322 8.9825 9.7447 9.8150 10.8176 10.9601 12.1164 12.1355 12.2868 12.4200 20.9962 21.0079 22.7419 22.7533 k = 0.5052-0.2797 0.4082 ( 790 PWs) bands (ev): 0.7875 0.7947 4.6572 4.6630 7.6949 7.7546 7.7639 7.7765 8.8666 8.9421 9.7665 9.8017 10.8659 10.9384 12.1214 12.1356 12.2988 12.3711 20.9950 21.0010 22.7453 22.7510 k = 0.5000-0.2887 0.4082 ( 790 PWs) bands (ev): 0.7911 0.7911 4.6588 4.6588 7.7330 7.7330 7.7633 7.7633 8.9034 8.9034 9.7855 9.7855 10.9066 10.9066 12.1290 12.1290 12.3291 12.3291 20.9966 20.9966 22.7483 22.7483 Writing output data file PtC.save init_run : 3.13s CPU 13.07s WALL ( 1 calls) electrons : 125.29s CPU 129.12s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.24s CPU 1.37s WALL ( 1 calls) Called by electrons: c_bands : 125.25s CPU 128.88s WALL ( 1 calls) v_of_rho : 0.06s CPU 0.74s WALL ( 1 calls) v_h : 0.01s CPU 0.01s WALL ( 1 calls) v_xc : 0.05s CPU 0.46s WALL ( 1 calls) newd : 0.22s CPU 0.36s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.03s WALL ( 441 calls) cegterg : 113.54s CPU 114.67s WALL ( 788 calls) Called by sum_band: Called by *egterg: h_psi : 59.08s CPU 64.35s WALL ( 12470 calls) s_psi : 2.90s CPU 4.23s WALL ( 12470 calls) g_psi : 0.02s CPU 0.09s WALL ( 11241 calls) cdiaghg : 35.72s CPU 33.25s WALL ( 11682 calls) cegterg:over : 9.67s CPU 7.83s WALL ( 11241 calls) cegterg:upda : 0.23s CPU 0.77s WALL ( 11241 calls) cegterg:last : 0.12s CPU 0.61s WALL ( 2552 calls) Called by h_psi: h_psi:vloc : 50.18s CPU 56.03s WALL ( 12470 calls) h_psi:vnl : 8.88s CPU 8.25s WALL ( 12470 calls) add_vuspsi : 0.86s CPU 2.69s WALL ( 12470 calls) General routines calbec : 8.00s CPU 5.44s WALL ( 12470 calls) fft : 0.19s CPU 1.20s WALL ( 19 calls) ffts : 0.01s CPU 0.05s WALL ( 4 calls) fftw : 47.99s CPU 53.42s WALL ( 691632 calls) interpolate : 0.04s CPU 0.11s WALL ( 4 calls) davcio : 0.02s CPU 0.90s WALL ( 882 calls) Parallel routines fft_scatter : 34.43s CPU 38.59s WALL ( 691655 calls) PWSCF : 2m31.29s CPU 3m29.09s WALL This run was terminated on: 3: 2:32 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=